Imidazo[2,1-b]thiazole-5-carboxylic acid

Introduction

CAS No. :	17782-81-9	MDL No. :	MFCD09743157
Formula :	C6H4N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGIABSKPSCMXFD-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	52983818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	40.03
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.613 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.141 mg/ml ; 0.00084 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	31.9 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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