2,5-Dibromothiazole-4-carboxylic acid

Introduction

CAS No. :	943735-44-2	MDL No. :	MFCD10001381
Formula :	C4HBr2NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BJOOXANOAMTJPK-UHFFFAOYSA-N
M.W :	286.93	Pubchem ID :	38996185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.47
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0541 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0196 mg/ml ; 0.0000682 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.23 mg/ml ; 0.0043 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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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