1H-Imidazole-4-carboxamide

Introduction

CAS No. :	26832-08-6	MDL No. :	MFCD04113065
Formula :	C4H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBNZAJFNDPPMDT-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	152917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.68
TPSA :	71.77 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	38.0 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	55.6 mg/ml ; 0.5 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	19.2 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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