2-Chloro-4-methyl-1-(trifluoromethyl)benzene

Introduction

CAS No. :	74483-46-8	MDL No. :	MFCD00190112
Formula :	C8H6ClF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHDYNLHQHOFWGR-UHFFFAOYSA-N
M.W :	194.58	Pubchem ID :	2736619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.42
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0151 mg/ml ; 0.0000777 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0156 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.00998 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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