Di(1H-imidazol-1-yl)methanone

Introduction

CAS No. :	530-62-1	MDL No. :	MFCD00005286
Formula :	C7H6N4O	Boiling Point :	-
Linear Structure Formula :	(C3N2H3)2CO	InChI Key :	PFKFTWBEEFSNDU-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	68263
Synonyms :		Chemical Name :	Di(1H-imidazol-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.65
TPSA :	52.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.57 mg/ml ; 0.059 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	52.2 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	21.5 mg/ml ; 0.132 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:	8
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313-P363-P405-P501	UN#:	3263
Hazard Statements:	H302-H314-H360	Packing Group:	Ⅱ
GHS Pictogram:

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