2-(1-Hydroxyethyl)benzonitrile

Introduction

CAS No. :	182964-49-4	MDL No. :	MFCD18826223
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUUYOBOUUVMQCH-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	21465386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.09
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.22 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.08 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.7 mg/ml ; 0.00475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P273-P280	UN#:	N/A
Hazard Statements:	H227-H315-H412	Packing Group:	N/A
GHS Pictogram:

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