3-Cyanobenzenepropanoic acid

Introduction

CAS No. :	42287-97-8	MDL No. :	MFCD08061831
Formula :	C10H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZVGDSHPRRFWFQ-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	13854269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.51
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.96 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.905 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.381 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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