1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole

Introduction

CAS No. :	19387-91-8	MDL No. :	MFCD00057217
Formula :	C8H13N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJLSLZFTEKNLFI-UHFFFAOYSA-N
M.W :	247.27	Pubchem ID :	5479
Synonyms :	CP 12,574;CP12574;Tricolam;Teofarma;Simplotan;Fasygin;Fasigyne;Fasigyn;Fasigin;Farmasierra;Bioshik	Chemical Name :	1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.66
TPSA :	106.16 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	-1.43
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	21.8 mg/ml ; 0.0883 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	9.46 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	4.81 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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

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