5-(Chloromethyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole

Introduction

CAS No. :	317318-97-1	MDL No. :	MFCD03791173
Formula :	C12H9ClF3NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JQVJAQPUFIIRJP-UHFFFAOYSA-N
M.W :	291.72	Pubchem ID :	2783006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.28
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	5.88
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	6.09
Consensus Log Po/w :	4.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00693 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00369 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000233 mg/ml ; 0.000000798 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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