Home Cart Sign in  
Chemical Structure| 53491-80-8
Chemical Structure| 53491-80-8

*Storage: Keep in dark place,Inert atmosphere,2-8°C.

*Shipping: Normal

1-Chloroisoquinoline-4-carbonitrile

CAS No.: 53491-80-8

4.5 *For research use only!

Cat. No.: A137803 Purity: 95%

Change View

Size Price

USA Stock *0-1 Day

Global Stock *5-7 Days

In Stock
100mg łÍÿ¶Ê In Stock In Stock Login
250mg łÿÍ¶Ê In Stock In Stock Login
1g łËÇÊ¶Ê Inquiry In Stock Login
5g łóòò¶Ê In Stock In Stock Login

Please Login or Create an Account to: See VIP prices and availability

  • 100mg

    łÍÿ¶Ê

  • 250mg

    łÿͶÊ

  • 1g

    łËÇʶÊ

  • 5g

    łóòò¶Ê

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online technical Q&A
Product Citations

Product Details of [ 53491-80-8 ]

CAS No. :53491-80-8
Formula : C10H5ClN2
M.W : 188.61
MDL No. :MFCD13193485
InChI Key :FMQOMPVZLLUVOD-UHFFFAOYSA-N
Pubchem ID :13126946

Safety of [ 53491-80-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 53491-80-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 51.47
TPSA ?

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

36.68 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.9
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

2.78
Log Po/w (WLOGP)?

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

2.76
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.

1.7
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

3.04
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.44

Water Solubility

Log S (ESOL):?

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

-3.33
Solubility 0.0882 mg/ml ; 0.000468 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.21
Solubility 0.117 mg/ml ; 0.000622 mol/l
Class?

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

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

-4.4
Solubility 0.00744 mg/ml ; 0.0000394 mol/l
Class?

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

Moderately 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

Yes
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

Yes
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.

-5.48 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)

1.74
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 53491-80-8 ]

Chlorides

Chemical Structure| 1231761-23-1

A193756[ 1231761-23-1 ]

1-Chloroisoquinoline-5-carbonitrile

Similarity: 0.88

Chemical Structure| 10177-06-7

A316260[ 10177-06-7 ]

2,6-Dichloro-5-phenylnicotinonitrile

Similarity: 0.81

Chemical Structure| 66909-33-9

A160279[ 66909-33-9 ]

2-Chloro-5-cyano-3-picoline

Similarity: 0.79

Chemical Structure| 24188-78-1

A200123[ 24188-78-1 ]

1-Chloro-4-methylisoquinoline

Similarity: 0.79

Chemical Structure| 24188-79-2

A171647[ 24188-79-2 ]

1-Chloro-5-methylisoquinoline

Similarity: 0.78

Nitriles

Chemical Structure| 1231761-23-1

A193756[ 1231761-23-1 ]

1-Chloroisoquinoline-5-carbonitrile

Similarity: 0.88

Chemical Structure| 10177-06-7

A316260[ 10177-06-7 ]

2,6-Dichloro-5-phenylnicotinonitrile

Similarity: 0.81

Chemical Structure| 66909-33-9

A160279[ 66909-33-9 ]

2-Chloro-5-cyano-3-picoline

Similarity: 0.79

Chemical Structure| 101012-32-2

A160023[ 101012-32-2 ]

(2-Chloropyridin-3-yl)acetonitrile

Similarity: 0.78

Chemical Structure| 39891-09-3

A529103[ 39891-09-3 ]

2-Chloropyridine-5-acetonitrile

Similarity: 0.73

Related Parent Nucleus of
[ 53491-80-8 ]

Isoquinolines

Chemical Structure| 1231761-23-1

A193756[ 1231761-23-1 ]

1-Chloroisoquinoline-5-carbonitrile

Similarity: 0.88

Chemical Structure| 24188-78-1

A200123[ 24188-78-1 ]

1-Chloro-4-methylisoquinoline

Similarity: 0.79

Chemical Structure| 24188-79-2

A171647[ 24188-79-2 ]

1-Chloro-5-methylisoquinoline

Similarity: 0.78

Chemical Structure| 70810-23-0

A492601[ 70810-23-0 ]

1,5-Dichloroisoquinoline

Similarity: 0.75

Chemical Structure| 19493-44-8

A211376[ 19493-44-8 ]

1-Chloroisoquinoline

Similarity: 0.75