1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

Introduction

CAS No. :	3366-95-8	MDL No. :	MFCD00864656
Formula :	C7H11N3O3	Boiling Point :	-
Linear Structure Formula :	NO2CCHNC(CH3)N(CH2CH(OH)CH3)	InChI Key :	KPQZUUQMTUIKBP-UHFFFAOYSA-N
M.W :	185.18	Pubchem ID :	71815
Synonyms :	PM-185184;RP-14539;Sindose, Secnil.;Secnidazole, trade name: Flagentyl, Secnol, Deprozol, Sabima;SYM-1219	Chemical Name :	1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.05
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	11.3 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.33 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	66.5 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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