2-(4-(((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methyl)thio)-2-methylphenoxy)ace

Introduction

CAS No. :	317318-84-6	MDL No. :	MFCD07369423
Formula :	C21H17F4NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWVNEWGKWRGSRK-UHFFFAOYSA-N
M.W :	471.49	Pubchem ID :	9934458
Synonyms :	GW610742	Chemical Name :	2-(4-(((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methyl)thio)-2-methylphenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.72
TPSA :	112.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	5.97
Log Po/w (WLOGP) :	7.76
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	7.51
Consensus Log Po/w :	5.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.4
Solubility :	0.000187 mg/ml ; 0.000000396 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.12
Solubility :	0.00000359 mg/ml ; 0.0000000076 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000329 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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