ID: ALA2272783

Max Phase: Preclinical

Molecular Formula: C10H14O

Molecular Weight: 150.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)C(C)=C(C)C1(C)C

Standard InChI:  InChI=1S/C10H14O/c1-6-7(2)10(4,5)8(3)9(6)11/h3H2,1-2,4-5H3

Standard InChI Key:  HPRXOWFUCCMLJF-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: 150.22

Molecular Weight (Monoisotopic): 150.1045

AlogP: 2.49

#Rotatable Bonds: 0

Polar Surface Area: 17.07

Molecular Species:

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: 2.72

CX LogD: 2.72

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.48

Np Likeness Score: 2.00

References

1. Gonzalez-Coloma A, Martin-Benito D, Mohamed N, Garcia-Vallejo MC, Soria AC.  (2006)  Antifeedant effects and chemical composition of essential oils from different populations of Lavandula luisieri L.,  34  (8): [10.1016/j.bse.2006.02.006]

2. Videira R, Castanheira P, Grãos M, Resende R, Salgueiro L, Faro C, Cavaleiro C..  (2014)  Dose-dependent inhibition of BACE-1 by the monoterpenoid 2,3,4,4-tetramethyl-5-methylenecyclopent-2-enone in cellular and mouse models of Alzheimer's disease.,  77  (6): [PMID:24921156] [10.1021/np400903w]

3. Videira R, Castanheira P, Grãos M, Resende R, Salgueiro L, Faro C, Cavaleiro C..  (2014)  Dose-dependent inhibition of BACE-1 by the monoterpenoid 2,3,4,4-tetramethyl-5-methylenecyclopent-2-enone in cellular and mouse models of Alzheimer's disease.,  77  (6): [PMID:24921156] [10.1021/np400903w]

Source

Source(1):

• Scientific Literature