2-Bromo-4-nitroimidazole

Introduction

CAS No. :	65902-59-2	MDL No. :	MFCD09038915
Formula :	C3H2BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UWRJWMLKEHRGOH-UHFFFAOYSA-N
M.W :	191.97	Pubchem ID :	47754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.11
TPSA :	74.5 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.32 mg/ml ; 0.00687 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.742 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.49 mg/ml ; 0.0338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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