1H-Imidazole-4,5-dicarboxylic acid

Introduction

CAS No. :	570-22-9	MDL No. :	MFCD00005200
Formula :	C5H4N2O4	Boiling Point :	No data available
Linear Structure Formula :	(C3H2N2)(C(O)OH)2	InChI Key :	ZEVWQFWTGHFIDH-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	68442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.51
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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.36
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	20.9 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.03 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	168.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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