2-(3-Hydroxyphenyl)acetonitrile

Introduction

CAS No. :	25263-44-9	MDL No. :	MFCD03265300
Formula :	C8H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IEOUEWOHAFNQCO-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	13781042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.99
TPSA :	44.02 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.7 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	3.8 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.7 mg/ml ; 0.00526 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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