ID: ALA476883

Max Phase: Preclinical

Molecular Formula: C14H12Br2O5

Molecular Weight: 420.05

Molecule Type: Small molecule

Representations

Synonyms (1): 5'-Hydroxyisoavrainvilleol
Synonyms from Alternative Forms(1):

Canonical SMILES:  OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1

Standard InChI:  InChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2

Standard InChI Key:  SEXYDDXUERLOFL-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: 420.05

Molecular Weight (Monoisotopic): 417.9051

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.99

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: 1.34

References

1. Colon M, Guevara P, Gerwick WH, Ballantine D..  (1987)  5'-Hydroxyisoavrainvilleol, a new diphenylmethane derivative from the tropical green alga Avrainvillea nigricans.,  50  (3): [PMID:3668556] [10.1021/np50051a005]

Source

Source(1):

• Scientific Literature