ID: ALA4281022

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCCC2=CC(=O)C(C(C)(C)O)=C[C@@]21C

Standard InChI:  InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1

Standard InChI Key:  WXPKUEOZWGDJJE-ZUZCIYMTSA-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: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 3.02

#Rotatable Bonds: 1

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:

CX Basic pKa:

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: 2.44

References

1. Castro SJ, García ME, Padrón JM, Navarro-Vázquez A, Gil RR, Nicotra VE..  (2018)  Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts.,  81  (11): [PMID:30359016] [10.1021/acs.jnatprod.8b00162]

Source

Source(1):

• Scientific Literature