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

Introduction

CAS No. :	24638-31-1	MDL No. :	MFCD22494923
Formula :	C7H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOESYPWVCKOZBH-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	4738551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.85
TPSA :	78.87 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.12
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.96 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	5.18 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.04 mg/ml ; 0.0125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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