ID: ALA2335711

Max Phase: Preclinical

Molecular Formula: C8H10O3

Molecular Weight: 154.16

Molecule Type: Small molecule

Representations

Synonyms (1): Marilactone
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCc1cc(O)c(C)c(=O)o1

Standard InChI:  InChI=1S/C8H10O3/c1-3-6-4-7(9)5(2)8(10)11-6/h4,9H,3H2,1-2H3

Standard InChI Key:  USMZMYPGRVEPNO-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: 154.16

Molecular Weight (Monoisotopic): 154.0630

AlogP: 1.22

#Rotatable Bonds: 1

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: 1.38

References

1. Almeida C, Eguereva E, Kehraus S, König GM..  (2013)  Unprecedented polyketides from a marine sponge-associated Stachylidium sp.,  76  (3): [PMID:23268694] [10.1021/np300668j]

Source

Source(1):

• Scientific Literature