ID: ALA253691

Max Phase: Preclinical

Molecular Formula: C13H12O4

Molecular Weight: 232.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cc2ccc(O)c(O)c2)cc1O

Standard InChI:  InChI=1S/C13H12O4/c14-10-3-1-8(6-12(10)16)5-9-2-4-11(15)13(17)7-9/h1-4,6-7,14-17H,5H2

Standard InChI Key:  GGOBECRWBXYXEY-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: 232.24

Molecular Weight (Monoisotopic): 232.0736

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 0.54

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. Shi D, Li J, Jiang B, Guo S, Su H, Wang T..  (2012)  Bromophenols as inhibitors of protein tyrosine phosphatase 1B with antidiabetic properties.,  22  (8): [PMID:22444684] [10.1016/j.bmcl.2012.02.074]

3. Balaydın HT, Şentürk M, Göksu S, Menzek A..  (2012)  Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B.,  54  [PMID:22687439] [10.1016/j.ejmech.2012.05.025]

Source

Source(1):

• Scientific Literature