ID: ALA2286985

Max Phase: Preclinical

Molecular Formula: C10H16O2

Molecular Weight: 168.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@]12C=C[C@@](C)(CC1)OO2

Standard InChI:  InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1

Standard InChI Key:  MGYMHQJELJYRQS-VHSXEESVSA-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: 168.24

Molecular Weight (Monoisotopic): 168.1150

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 18.46

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.44

Np Likeness Score: 3.25

References

1. Chu SS, Feng Hu J, Liu ZL..  (2011)  Composition of essential oil of Chinese Chenopodium ambrosioides and insecticidal activity against maize weevil, Sitophilus zeamais.,  67  (6): [PMID:21360645] [10.1002/ps.2112]

2. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N..  (2017)  Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies.,  129  [PMID:28231520] [10.1016/j.ejmech.2017.02.005]

Source

Source(1):

• Scientific Literature