Home Cart Sign in  
Chemical Structure| 832695-88-2 Chemical Structure| 832695-88-2
Chemical Structure| 832695-88-2

(3-(Methylcarbamoyl)phenyl)boronic acid

CAS No.: 832695-88-2

4.5 *For Research Use Only !

Cat. No.: A117357 Purity: 98%

Change View

Size Price

US Stock

Global Stock

In Stock
250mg łË§¶ÊÊ Inquiry Inquiry
1g łËó¶ÊÊ Inquiry Inquiry
5g łóÿ¶ÊÊ Inquiry Inquiry
10g łÇÇ˶ÊÊ Inquiry Inquiry
25g łËËʶÊÊ Inquiry Inquiry
100g łòóî¶ÊÊ Inquiry Inquiry

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 250mg

    łË§¶ÊÊ

  • 1g

    łËó¶ÊÊ

  • 5g

    łóÿ¶ÊÊ

  • 10g

    łÇÇ˶ÊÊ

  • 25g

    łËËʶÊÊ

  • 100g

    łòóî¶ÊÊ

In Stock

- +

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 832695-88-2 ]

CAS No. :832695-88-2
Formula : C8H10BNO3
M.W : 178.98
SMILES Code : O=C(C1=CC(B(O)O)=CC=C1)NC
MDL No. :MFCD04038918
InChI Key :FYFFPNFUVMBPRZ-UHFFFAOYSA-N
Pubchem ID :2773524

Safety of [ 832695-88-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P280-P305+P351+P338-P310

Computational Chemistry of [ 832695-88-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 3.0
Molar Refractivity 49.26
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

69.56 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.1
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

-1.27
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.2
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.19
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.51

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.16
Solubility 12.5 mg/ml ; 0.0698 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.12
Solubility 13.7 mg/ml ; 0.0766 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.67
Solubility 3.79 mg/ml ; 0.0212 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.32 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.54
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 832695-88-2 ]

Organoborons

Chemical Structure| 121177-82-0

A144998 [121177-82-0]

4-(N-Methylaminocarbonyl)phenylboronic acid

Similarity: 1.00

Chemical Structure| 373384-14-6

A111739 [373384-14-6]

(3-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 405520-68-5

A179852 [405520-68-5]

(4-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 860173-33-7

A311559 [860173-33-7]

(4-(Cyclopropylcarbamoyl)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 850568-22-8

A401900 [850568-22-8]

(4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Similarity: 0.92

Aryls

Chemical Structure| 121177-82-0

A144998 [121177-82-0]

4-(N-Methylaminocarbonyl)phenylboronic acid

Similarity: 1.00

Chemical Structure| 373384-14-6

A111739 [373384-14-6]

(3-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 405520-68-5

A179852 [405520-68-5]

(4-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 860173-33-7

A311559 [860173-33-7]

(4-(Cyclopropylcarbamoyl)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 850568-22-8

A401900 [850568-22-8]

(4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Similarity: 0.92

Amides

Chemical Structure| 121177-82-0

A144998 [121177-82-0]

4-(N-Methylaminocarbonyl)phenylboronic acid

Similarity: 1.00

Chemical Structure| 373384-14-6

A111739 [373384-14-6]

(3-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 405520-68-5

A179852 [405520-68-5]

(4-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 860173-33-7

A311559 [860173-33-7]

(4-(Cyclopropylcarbamoyl)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 850568-22-8

A401900 [850568-22-8]

(4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Similarity: 0.92

Amines

Chemical Structure| 121177-82-0

A144998 [121177-82-0]

4-(N-Methylaminocarbonyl)phenylboronic acid

Similarity: 1.00

Chemical Structure| 373384-14-6

A111739 [373384-14-6]

(3-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 405520-68-5

A179852 [405520-68-5]

(4-(Dimethylcarbamoyl)phenyl)boronic acid

Similarity: 0.97

Chemical Structure| 860173-33-7

A311559 [860173-33-7]

(4-(Cyclopropylcarbamoyl)phenyl)boronic acid

Similarity: 0.95

Chemical Structure| 850568-22-8

A401900 [850568-22-8]

(4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Similarity: 0.92