2-Nitroimidazole

Introduction

CAS No. :	527-73-1	MDL No. :	MFCD00005185
Formula :	C3H3N3O2	Boiling Point :	-
Linear Structure Formula :	C3H3N2(NO2)	InChI Key :	YZEUHQHUFTYLPH-UHFFFAOYSA-N
M.W :	113.07	Pubchem ID :	10701
Synonyms :	2-Nitroimidazole	Chemical Name :	2-Nitroimidazole

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.41
TPSA :	74.5 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	9.49 mg/ml ; 0.0839 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	5.12 mg/ml ; 0.0453 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	31.2 mg/ml ; 0.276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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