1-Methylimidazole-4,5-dicarbonitrile

Introduction

CAS No. :	19485-35-9	MDL No. :	MFCD01567299
Formula :	C6H4N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUOVGHDPXJUFME-UHFFFAOYSA-N
M.W :	132.12	Pubchem ID :	583268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.92
TPSA :	65.4 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-1.59
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	10.4 mg/ml ; 0.0786 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	11.8 mg/ml ; 0.0893 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	15.4 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	3439
Hazard Statements:	H302-H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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