2-(3-Methoxyphenyl)acetonitrile

Introduction

CAS No. :	19924-43-7	MDL No. :	MFCD00001910
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXKNAUOWEJWGTE-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	88310
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 :	0.0
Molar Refractivity :	42.46
TPSA :	33.02 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) :	-9.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-3.07
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1200.0 mg/ml ; 8.13 mol/l
Class :	Highly soluble
Log S (Ali) :	2.94
Solubility :	129000.0 mg/ml ; 873.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.149 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3276
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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