2-Phenoxybenzonitrile

Introduction

CAS No. :	6476-32-0	MDL No. :	MFCD08271960
Formula :	C13H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNVCOVNARIQBEO-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	12548616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.67
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0662 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0659 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00352 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3276
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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