Methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate

Introduction

CAS No. :	77862-95-4	MDL No. :	MFCD13176754
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBEWQOSTWIOOIX-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	71433321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.17
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.56 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.46 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.433 mg/ml ; 0.00244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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