ID: ALA2419331

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CCC(=O)[C@](C)(O)/C=C2/CC(C)(C)C[C@@H]21

Standard InChI:  InChI=1S/C15H24O2/c1-10-5-6-13(16)15(4,17)8-11-7-14(2,3)9-12(10)11/h8,10,12,17H,5-7,9H2,1-4H3/b11-8-/t10-,12-,15-/m1/s1

Standard InChI Key:  OAXGQQKOWZKFRJ-RBHCPIRRSA-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: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 3.10

#Rotatable Bonds: 0

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 2.64

References

1. Chen D, Chen W, Liu D, van Ofwegen L, Proksch P, Lin W..  (2013)  Asteriscane-type sesquiterpenoids from the soft coral Sinularia capillosa.,  76  (9): [PMID:23964704] [10.1021/np400480p]

Source

Source(1):

• Scientific Literature