4-Cyano-3-methylbenzoic acid

Introduction

CAS No. :	73831-13-7	MDL No. :	MFCD14582961
Formula :	C9H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTRYUAZFLOGRLJ-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	10241099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.08
TPSA :	61.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.889 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.344 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.942 mg/ml ; 0.00585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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