2-Bromoimidazo[2,1-b]thiazole-6-carboxylic acid

Introduction

CAS No. :	80354-00-3	MDL No. :	MFCD11841137
Formula :	C6H3BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZARZXAKQBCCBX-UHFFFAOYSA-N
M.W :	247.07	Pubchem ID :	12744615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.73
TPSA :	82.84 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0726 mg/ml ; 0.000294 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0177 mg/ml ; 0.0000717 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	6.39 mg/ml ; 0.0259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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