ID: ALA2047377

Max Phase: Preclinical

Molecular Formula: C14H8Br4O3

Molecular Weight: 543.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br

Standard InChI:  InChI=1S/C14H8Br4O3/c1-7(19)20-14-11(18)5-9(16)6-13(14)21-12-3-2-8(15)4-10(12)17/h2-6H,1H3

Standard InChI Key:  KMOAEUACOFHEDM-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: 543.83

Molecular Weight (Monoisotopic): 539.7207

AlogP: 6.45

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.33

Np Likeness Score: 0.16

References

1. Srikanth Reddy T, Suryakiran N, Narasimhulu M, Ramesh D, Chinni Mahesh K, Sai Krishna A, Kavitha P, Venkateswara Rao J, Venkateswarlu Y..  (2012)  Semi-synthesis and bio-evaluation of polybrominated diphenyl ethers from the sponge Dysidea herbacea.,  22  (14): [PMID:22704923] [10.1016/j.bmcl.2012.04.133]

Source

Source(1):

• Scientific Literature