2-Methyl-1H-imidazole

Introduction

CAS No. :	693-98-1	MDL No. :	MFCD00005190
Formula :	C4H6N2	Boiling Point :	-
Linear Structure Formula :	(CH3)N2C3H3	InChI Key :	LXBGSDVWAMZHDD-UHFFFAOYSA-N
M.W :	82.10	Pubchem ID :	12749
Synonyms :		Chemical Name :	2-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 :	1.0
Molar Refractivity :	23.55
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	4.56 mg/ml ; 0.0555 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	19.2 mg/ml ; 0.234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	2.55 mg/ml ; 0.0311 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
Precautionary Statements:	P501-P260-P270-P202-P201-P264-P280-P308+P313-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3263
Hazard Statements:	H302-H314-H360-H371-H373-H341-H351	Packing Group:	Ⅱ
GHS Pictogram:

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