2-Amino-1H-benzo[d]imidazole-5-carboxylic acid

Introduction

CAS No. :	76391-97-4	MDL No. :	MFCD03840776
Formula :	C8H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QNBMELTXPLGIMF-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	13364061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.46
TPSA :	92.0 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.36 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.903 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.12 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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

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