2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

Introduction

CAS No. :	302964-24-5	MDL No. :	MFCD10000630
Formula :	C11H10ClN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVOXTERFTAJMAA-UHFFFAOYSA-N
M.W :	267.73	Pubchem ID :	21911644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.71
TPSA :	96.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0798 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00957 mg/ml ; 0.0000357 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00935 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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