4,5-Dicyanoimidazole

Introduction

CAS No. :	1122-28-7	MDL No. :	MFCD00005194
Formula :	C5H2N4	Boiling Point :	-
Linear Structure Formula :	(C3H2N2)(CN)2	InChI Key :	XGDRLCRGKUCBQL-UHFFFAOYSA-N
M.W :	118.10	Pubchem ID :	70729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.02
TPSA :	76.26 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-1.97
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.59 mg/ml ; 0.0812 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.54 mg/ml ; 0.0469 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	5.2 mg/ml ; 0.0441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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