2,4,5-Tribromoimidazole

Introduction

CAS No. :	2034-22-2	MDL No. :	MFCD00005184
Formula :	C3HBr3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCGGPCDDFXIVQB-UHFFFAOYSA-N
M.W :	304.77	Pubchem ID :	16253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.69
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0206 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.41
Solubility :	0.118 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0507 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H300-H311+H331-H315-H319-H335-H401	Packing Group:	Ⅱ
GHS Pictogram:

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