ID: ALA462942

Max Phase: Preclinical

Molecular Formula: C12H5Br5O2

Molecular Weight: 580.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br

Standard InChI:  InChI=1S/C12H5Br5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H

Standard InChI Key:  FSIJSYKTNOYMTQ-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 580.69

Molecular Weight (Monoisotopic): 575.6206

AlogP: 7.00

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.01

CX Basic pKa:

CX LogP: 7.01

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.39

Np Likeness Score: 0.46

References

1. Fu X, Schmitz FJ, Govindan M, Abbas SA, Hanson KM, Horton PA, Crews P, Laney M, Schatzman RC..  (1995)  Enzyme inhibitors: new and known polybrominated phenols and diphenyl ethers from four Indo-Pacific Dysidea sponges.,  58  (9): [PMID:7494145] [10.1021/np50123a008]

2. Liu H, Lohith K, Rosario M, Pulliam TH, O'Connor RD, Bell LJ, Bewley CA..  (2016)  Polybrominated Diphenyl Ethers: Structure Determination and Trends in Antibacterial Activity.,  79  (7): [PMID:27399938] [10.1021/acs.jnatprod.6b00229]

Source

Source(1):

• Scientific Literature