1,2-Dimethyl-1H-imidazole

Introduction

CAS No. :	1739-84-0	MDL No. :	MFCD00005294
Formula :	C5H8N2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2(CH)2CN2	InChI Key :	GIWQSPITLQVMSG-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	15617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.46
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	5.75 mg/ml ; 0.0599 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	42.9 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	7.67 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3263
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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