1H-Benzo[d]imidazole-5,6-dicarboxylic acid

Introduction

CAS No. :	10351-75-4	MDL No. :	MFCD03093058
Formula :	C9H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIPQOFRJDBZPFR-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	7023591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.01
TPSA :	103.28 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.22
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.5 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.08 mg/ml ; 0.00524 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	4.46 mg/ml ; 0.0216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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

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