2-(3-Bromophenyl)thiazole-4-carboxylic acid

Introduction

CAS No. :	886369-02-4	MDL No. :	MFCD07375292
Formula :	C10H6BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXGDWWUCHYPAKI-UHFFFAOYSA-N
M.W :	284.13	Pubchem ID :	43140167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.21
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0278 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00924 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0263 mg/ml ; 0.0000927 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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