ID: ALA3582091

Max Phase: Preclinical

Molecular Formula: C15H22O

Molecular Weight: 218.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)C(=O)CCC1(C)C2CC3C(C2)C31C

Standard InChI:  InChI=1S/C15H22O/c1-9(2)13(16)5-6-14(3)10-7-11-12(8-10)15(11,14)4/h10-12H,1,5-8H2,2-4H3

Standard InChI Key:  MDRVDKWRYQTZJE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 218.34

Molecular Weight (Monoisotopic): 218.1671

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 2.63

References

1. Kubo M, Nishikawa Y, Harada K, Oda M, Huang JM, Domon H, Terao Y, Fukuyama Y..  (2015)  Tetranorsesquiterpenoids and Santalane-Type Sesquiterpenoids from Illicium lanceolatum and Their Antimicrobial Activity against the Oral Pathogen Porphyromonas gingivalis.,  78  (6): [PMID:25970656] [10.1021/acs.jnatprod.5b00237]

Source

Source(1):

• Scientific Literature