2-((4-Methylphenyl)sulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide

Introduction

CAS No. :	1991986-30-1	MDL No. :	MFCD30718174
Formula :	C24H18F3N3O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZUGMNXETPARLI-UHFFFAOYSA-N
M.W :	517.54	Pubchem ID :	70789348
Synonyms :		Chemical Name :	2-((4-Methylphenyl)sulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.08
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.85
TPSA :	124.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	8.04
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.000072 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.51
Solubility :	0.00000159 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.9
Solubility :	0.0000000656 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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