Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate

Introduction

CAS No. :	109012-23-9	MDL No. :	MFCD03789110
Formula :	C7H9N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGTGFMLXIBQONB-UHFFFAOYSA-N
M.W :	199.16	Pubchem ID :	2758876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.4
TPSA :	89.94 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.81 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.26 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	43.2 mg/ml ; 0.217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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