ID: ALA5285481

Max Phase: Preclinical

Molecular Formula: C8H8O5

Molecular Weight: 184.15

Representations

Canonical SMILES:  CC(=O)OCc1cc(=O)occ1O

Standard InChI:  InChI=1S/C8H8O5/c1-5(9)12-3-6-2-8(11)13-4-7(6)10/h2,4,10H,3H2,1H3

Standard InChI Key:  ABVVAMNPGZCMOL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 184.15

Molecular Weight (Monoisotopic): 184.0372

AlogP: 0.41

#Rotatable Bonds: 2

Polar Surface Area: 76.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.14

CX Basic pKa:

CX LogP: -0.25

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: 1.40

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature