(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol

Introduction

CAS No. :	936-05-0	MDL No. :	MFCD00159675
Formula :	C5H7N3O3	Boiling Point :	-
Linear Structure Formula :	NO2CCHNC(CH2OH)N(CH3)	InChI Key :	JSAQDPJIVQMBAY-UHFFFAOYSA-N
M.W :	157.13	Pubchem ID :	557356
Synonyms :	Hydroxy Dimetridazole;2-Hydroxymethyl-1-methyl-5-Nitroimidazole	Chemical Name :	(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.44
TPSA :	83.87 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	25.8 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	18.5 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	159.0 mg/ml ; 1.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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