3-(2-Hydroxyethyl)benzonitrile

Introduction

CAS No. :	193290-27-6	MDL No. :	MFCD10001394
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDFBOAJVHGKEAO-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	14926727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
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) :	-10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-4.3
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.68
Solubility :	7120.0 mg/ml ; 48.4 mol/l
Class :	Highly soluble
Log S (Ali) :	3.99
Solubility :	1430000.0 mg/ml ; 9690.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.296 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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