2-Bromo-5-(4-fluorophenyl)thiazole-4-carboxylic acid

Introduction

CAS No. :	1137129-05-5	MDL No. :	MFCD24038554
Formula :	C10H5BrFNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MONIAIMJAYKRME-UHFFFAOYSA-N
M.W :	302.12	Pubchem ID :	68474259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.17
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0133 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00352 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.015 mg/ml ; 0.0000495 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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