4-Chloro-2-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	320-41-2	MDL No. :	MFCD00060671
Formula :	C8H3ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRNQHTXPUDZMGB-UHFFFAOYSA-N
M.W :	205.56	Pubchem ID :	2773495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.17
TPSA :	23.79 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0947 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.114 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0209 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P363-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361-P405-P501	UN#:	3276
Hazard Statements:	H311-H319-H315-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

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