1-Methyl-5-nitro-1H-imidazole-2-carbonitrile

Introduction

CAS No. :	1615-42-5	MDL No. :	MFCD21336309
Formula :	C5H4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRIASBGSBPWHER-UHFFFAOYSA-N
M.W :	152.11	Pubchem ID :	11744813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.03
TPSA :	87.43 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-1.76
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	20.5 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	12.5 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	85.9 mg/ml ; 0.565 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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