2-(3-Fluoro-5-methoxyphenyl)acetonitrile

Introduction

CAS No. :	914637-31-3	MDL No. :	MFCD08741379
Formula :	C9H8FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWYCYRCMXIAREJ-UHFFFAOYSA-N
M.W :	165.16	Pubchem ID :	26985457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.41
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.19 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.82 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0855 mg/ml ; 0.000518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2810
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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