3-(1-Cyanoethyl)benzoic acid

Introduction

CAS No. :	5537-71-3	MDL No. :	MFCD00002520
Formula :	C10H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRYIYPWRXROPSX-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	98370
Synonyms :	DF2107Y

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.73
TPSA :	61.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.505 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.125 mg/ml ; 0.000711 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.901 mg/ml ; 0.00514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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:

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