ID: ALA149466

Max Phase: Preclinical

Molecular Formula: C9H8O5

Molecular Weight: 196.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/c1ccc(O)c(OO)c1

Standard InChI:  InChI=1S/C9H8O5/c10-7-3-1-6(2-4-9(11)12)5-8(7)14-13/h1-5,10,13H,(H,11,12)/b4-2+

Standard InChI Key:  DMCIQIATJPAGIA-DUXPYHPUSA-N

Molecule Features

Natural Product: No

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: 196.16

Molecular Weight (Monoisotopic): 196.0372

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: 1.45

CX LogD: -2.00

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 1.63

References

1. Gomes CA, da Cruz TG, Andrade JL, Milhazes N, Borges F, Marques MP..  (2003)  Anticancer activity of phenolic acids of natural or synthetic origin: a structure-activity study.,  46  (25): [PMID:14640548] [10.1021/jm030956v]

Source

Source(1):

• Scientific Literature