2-(Pyridin-2-yl)-1H-benzo[d]imidazole-6-carboxylic acid

Introduction

CAS No. :	669070-64-8	MDL No. :	MFCD06245483
Formula :	C13H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCHZJVIOJPDFKA-UHFFFAOYSA-N
M.W :	239.23	Pubchem ID :	513895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.28
TPSA :	78.87 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.345 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.295 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00877 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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