3-Methyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid

Introduction

CAS No. :	1138444-24-2	MDL No. :	MFCD11857697
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPELOYZLVAHJOP-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	23000201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.75
TPSA :	68.01 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.23 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	10.7 mg/ml ; 0.0605 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.98 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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