4,5-Dibromo-1H-imidazole

Introduction

CAS No. :	2302-30-9	MDL No. :	MFCD00091826
Formula :	C3H2Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYYYOBVDIRECDX-UHFFFAOYSA-N
M.W :	225.87	Pubchem ID :	200605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	33.99
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.18 mg/ml ; 0.000798 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.03 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.255 mg/ml ; 0.00113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P310-P321-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	2928
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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