5-Hydroxy-1H-benzo[d]imidazole-4-carboxylic acid

Introduction

CAS No. :	1378261-13-2	MDL No. :	MFCD22371733
Formula :	C8H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ARPZAVQSNDQBBK-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	97033556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.08
TPSA :	86.21 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.35
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.25 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.43 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.49 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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