2-Bromo-1-methyl-1H-imidazole

Introduction

CAS No. :	16681-59-7	MDL No. :	MFCD02179525
Formula :	C4H5BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BANOTGHIHYMTDL-UHFFFAOYSA-N
M.W :	161.00	Pubchem ID :	2773262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	31.19
TPSA :	17.82 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.53 mg/ml ; 0.00951 mol/l
Class :	Soluble
Log S (Ali) :	-1.0
Solubility :	15.9 mg/ml ; 0.0989 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.71 mg/ml ; 0.023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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