1-Methyl-2-(methylthio)-5-nitro-1H-imidazole

Introduction

CAS No. :	1615-41-4	MDL No. :	MFCD25959712
Formula :	C5H7N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQLIPHIEXOWXGX-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	164864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.03
TPSA :	88.94 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.37 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.698 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	36.9 mg/ml ; 0.213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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