2-(2-(Difluoromethoxy)phenyl)acetonitrile

Introduction

CAS No. :	41429-22-5	MDL No. :	MFCD00236240
Formula :	C9H7F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAVMQGLPFAEOLH-UHFFFAOYSA-N
M.W :	183.15	Pubchem ID :	2737016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.56
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.37 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.265 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.106 mg/ml ; 0.000581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P312	UN#:	3276
Hazard Statements:	H301-H311-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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