2-(2-Propylpyridin-4-yl)-4-(p-tolyl)thiazole hydrobromide

Introduction

CAS No. :	298197-04-3	MDL No. :	MFCD02376000
Formula :	C18H19BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJCFNQZVFUMORB-UHFFFAOYSA-N
M.W :	375.33	Pubchem ID :	2850562
Synonyms :	125B11 hydrobromide;Fatostatin hydrobromide;125B11;Fatostatin (hydrobromide);125B11 HBr	Chemical Name :	2-(2-Propylpyridin-4-yl)-4-(p-tolyl)thiazole hydrobromide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.37
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.73
Log Po/w (WLOGP) :	6.09
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000309 mg/ml ; 0.000000823 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.63
Solubility :	0.0000877 mg/ml ; 0.000000234 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.0000111 mg/ml ; 0.0000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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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