5-(4-Methylbenzamido)-2-(phenylamino)thiazole-4-carboxamide

Introduction

CAS No. :	1228280-29-2	MDL No. :	MFCD29059915
Formula :	C18H16N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCEDGRTWDSHZHF-UHFFFAOYSA-N
M.W :	352.41	Pubchem ID :	46234348
Synonyms :		Chemical Name :	5-(4-Methylbenzamido)-2-(phenylamino)thiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.93
TPSA :	125.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.0066 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.46
Solubility :	0.000123 mg/ml ; 0.000000348 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.00017 mg/ml ; 0.000000483 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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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