2-(4-Bromophenyl)thiazole

Introduction

CAS No. :	27149-27-5	MDL No. :	MFCD09997917
Formula :	C9H6BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGSWRPPPAGUIOZ-UHFFFAOYSA-N
M.W :	240.12	Pubchem ID :	13546651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.25
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0182 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0237 mg/ml ; 0.0000988 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00513 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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