2-(2-Cyanophenyl)acetic acid

Introduction

CAS No. :	18698-99-2	MDL No. :	MFCD01646238
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLHZKPQKYARBGT-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	87755
Synonyms :		Chemical Name :	2-(2-Cyanophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.7
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.66 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.63 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.904 mg/ml ; 0.00561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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

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