1-Methyl-1H-imidazole

Introduction

CAS No. :	616-47-7	MDL No. :	MFCD00005292
Formula :	C4H6N2	Boiling Point :	-
Linear Structure Formula :	(CH3)NC3H3N	InChI Key :	MCTWTZJPVLRJOU-UHFFFAOYSA-N
M.W :	82.10	Pubchem ID :	1390
Synonyms :		Chemical Name :	1-Methyl-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.49
TPSA :	17.82 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	9.69 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	0.14
Solubility :	113.0 mg/ml ; 1.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	17.1 mg/ml ; 0.208 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P361+P364-P370+P378-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H302-H311-H314	Packing Group:	Ⅱ
GHS Pictogram:

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