ID: ALA402857

Max Phase: Preclinical

Molecular Formula: C13H9Br3O2

Molecular Weight: 436.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cc2cc(Br)c(O)c(Br)c2)cc1Br

Standard InChI:  InChI=1S/C13H9Br3O2/c14-9-4-7(1-2-12(9)17)3-8-5-10(15)13(18)11(16)6-8/h1-2,4-6,17-18H,3H2

Standard InChI Key:  CAACPSHFXPZNGM-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: 436.93

Molecular Weight (Monoisotopic): 433.8153

AlogP: 4.98

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.92

CX Basic pKa:

CX LogP: 5.76

CX LogD: 5.13

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: 0.47

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]

Source

Source(1):

• Scientific Literature