4-(Pyridin-4-yl)-N-(m-tolyl)thiazol-2-amine

Introduction

CAS No. :	315702-99-9	MDL No. :	MFCD01121974
Formula :	C15H13N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KATNUHQNJGNLPW-UHFFFAOYSA-N
M.W :	267.35	Pubchem ID :	704473
Synonyms :		Chemical Name :	4-(Pyridin-4-yl)-N-(m-tolyl)thiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.85
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0121 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00368 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000107 mg/ml ; 0.000000402 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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