ID: ALA402381

Max Phase: Preclinical

Molecular Formula: C8H8Br2O3

Molecular Weight: 311.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCc1cc(O)c(O)c(Br)c1Br

Standard InChI:  InChI=1S/C8H8Br2O3/c1-13-3-4-2-5(11)8(12)7(10)6(4)9/h2,11-12H,3H2,1H3

Standard InChI Key:  SOPOZEAOODNSCK-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: 311.96

Molecular Weight (Monoisotopic): 309.8840

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.52

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.83

Np Likeness Score: 1.39

References

1. Oh KB, Lee JH, Chung SC, Shin J, Shin HJ, Kim HK, Lee HS..  (2008)  Antimicrobial activities of the bromophenols from the red alga Odonthalia corymbifera and some synthetic derivatives.,  18  (1): [PMID:18053715] [10.1016/j.bmcl.2007.11.003]

2. Shoeib NA, Bibby MC, Blunden G, Linley PA, Swaine DJ, Wheelhouse RT, Wright CW..  (2004)  In-vitro cytotoxic activities of the major bromophenols of the red alga Polysiphonia lanosa and some novel synthetic isomers.,  67  (9): [PMID:15387639] [10.1021/np0305268]

Source

Source(1):

• Scientific Literature