ID: ALA5287769

Max Phase: Preclinical

Molecular Formula: C15H12O3

Molecular Weight: 240.26

Representations

Canonical SMILES:  CC(=O)c1c(O)cc2c3c(cccc13)C=C(C)O2

Standard InChI:  InChI=1S/C15H12O3/c1-8-6-10-4-3-5-11-14(9(2)16)12(17)7-13(18-8)15(10)11/h3-7,17H,1-2H3

Standard InChI Key:  AIWKZCUQAVSKJV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 240.26

Molecular Weight (Monoisotopic): 240.0786

AlogP: 3.50

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.78

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: 1.06

References

1. Sun L, Zhu H, Zhang L, Zhu Y, Ratnasekera D, Zhang C, Zhang Q..  (2023)  Aromatic Polyketides from the Mangrove-Derived Streptomyces sp. SCSIO 40069.,  86  (4): [PMID:36921263] [10.1021/acs.jnatprod.2c01169]

Source

Source(1):

• Scientific Literature