2-Chloro-4-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	1813-33-8	MDL No. :	MFCD00084939
Formula :	C8H3ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEHMLBFNZKJDQM-UHFFFAOYSA-N
M.W :	205.56	Pubchem ID :	2736476
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) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0868 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0985 mg/ml ; 0.000479 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 :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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