Imidazo[1,2-a]pyridine-3-sulfonic acid

Introduction

CAS No. :	112581-51-8	MDL No. :	MFCD30729948
Formula :	C7H6N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JLAKLCCPOHSRQJ-UHFFFAOYSA-N
M.W :	198.20	Pubchem ID :	14422414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.05
TPSA :	80.05 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.79 mg/ml ; 0.00903 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.56 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	7.2 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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