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[ CAS No. 204005-46-9 ] {[proInfo.proName]}

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Chemical Structure| 204005-46-9
Chemical Structure| 204005-46-9
Structure of 204005-46-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 204005-46-9 ]

CAS No. :204005-46-9 MDL No. :MFCD09763655
Formula : C15H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WUWDLXZGHZSWQZ-WQLSENKSSA-N
M.W : 238.28 Pubchem ID :5329098
Synonyms :
Semaxinib
Chemical Name :3-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Calculated chemistry of [ 204005-46-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.42
TPSA : 44.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.127 mg/ml ; 0.000534 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.199 mg/ml ; 0.000836 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.000889 mg/ml ; 0.00000373 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 204005-46-9 ]

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