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

Introduction

CAS No. :	125256-00-0	MDL No. :	MFCD02376000
Formula :	C18H18N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZROSUBKIGBSZCG-UHFFFAOYSA-N
M.W :	294.41	Pubchem ID :	1889993
Synonyms :	125B11	Chemical Name :	2-(2-Propylpyridin-4-yl)-4-(p-tolyl)thiazole

Physicochemical Properties

Num. heavy atoms :	21
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 :	90.33
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	4.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00295 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.000698 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000867 mg/ml ; 0.0000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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