1-Methyl-4-nitro-1H-imidazole-2-carboxylic acid

Introduction

CAS No. :	109012-24-0	MDL No. :	MFCD09909754
Formula :	C5H5N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGULFBUDTAHAKI-UHFFFAOYSA-N
M.W :	171.11	Pubchem ID :	12067998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.27
TPSA :	100.94 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) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-2.29
Consensus Log Po/w :	-0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	47.7 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	26.5 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.45
Solubility :	486.0 mg/ml ; 2.84 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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