1-Methyl-5-nitroimidazole

Introduction

CAS No. :	3034-42-2	MDL No. :	MFCD00126968
Formula :	C4H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JLZXSFPSJJMRIX-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	18210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.31
TPSA :	63.64 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.67
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	10.7 mg/ml ; 0.0843 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	11.2 mg/ml ; 0.0884 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	92.5 mg/ml ; 0.728 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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