Home Cart 0 Sign in  

[ CAS No. 632-85-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 632-85-9
Chemical Structure| 632-85-9
Structure of 632-85-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 632-85-9 ]

Related Doc. of [ 632-85-9 ]

Alternatived Products of [ 632-85-9 ]

Product Details of [ 632-85-9 ]

CAS No. :632-85-9 MDL No. :MFCD00017736
Formula : C16H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :XLTFNNCXVBYBSX-UHFFFAOYSA-N
M.W : 284.26 Pubchem ID :5281703
Synonyms :
BRN 0287152;Vogonin

Calculated chemistry of [ 632-85-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 78.46
TPSA : 79.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0166 mg/ml ; 0.0000585 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00401 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.1
Solubility : 0.00225 mg/ml ; 0.00000791 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.15

Safety of [ 632-85-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 632-85-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 632-85-9 ]
  • Downstream synthetic route of [ 632-85-9 ]

[ 632-85-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 571168-66-6 ]
  • [ 480-11-5 ]
  • [ 632-85-9 ]
Reference: [1] Chemical and pharmaceutical bulletin, 2003, vol. 51, # 3, p. 339 - 340
Same Skeleton Products
Historical Records