6-Methylimidazo[1,2-a]pyridine-2-carboxylic acid

Introduction

CAS No. :	80353-93-1	MDL No. :	MFCD03425068
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFSQTKHVHYSKLX-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	2759863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.12
TPSA :	54.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.411 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.304 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.52 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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