2-(Trifluoromethoxy)benzonitrile

Introduction

CAS No. :	63968-85-4	MDL No. :	MFCD00042409
Formula :	C8H4F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACNBBQGAWMHXLA-UHFFFAOYSA-N
M.W :	187.12	Pubchem ID :	2777232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.84
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.211 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.146 mg/ml ; 0.000779 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.145 mg/ml ; 0.000773 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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