ID: ALA449693

Max Phase: Preclinical

Molecular Formula: C10H16

Molecular Weight: 136.24

Molecule Type: Small molecule

Representations

Synonyms (1): Gamma-Terpinene
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=CCC(C(C)C)=CC1

Standard InChI:  InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

Standard InChI Key:  YKFLAYDHMOASIY-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: 136.24

Molecular Weight (Monoisotopic): 136.1252

AlogP: 3.31

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.49

Np Likeness Score: 2.52

References

1. Perrucci S, Macchioni G, Cioni PL, Flamini G, Morelli I..  (1995)  Structure/activity relationship of some natural monoterpenes as acaricides against Psoroptes cuniculi.,  58  (8): [PMID:7595592] [10.1021/np50122a018]

2. Utrilla MP, Navarro MC, Jimenez J, Montilla MP, Martin A..  (1995)  Santolindiacetylene, a polyacetylene derivative isolated from the essential oil of Santolina canescens.,  58  (11): [PMID:8594153] [10.1021/np50125a018]

3. Himejima M, Kubo I..  (1992)  Antimicrobial agents from Licaria puchuri-major and their synergistic effect with polygodial.,  55  (5): [PMID:1517735] [10.1021/np50083a010]

4. Barra A, Coroneo V, Dessi S, Cabras P, Angioni A..  (2007)  Characterization of the volatile constituents in the essential oil of Pistacia lentiscus L. from different origins and its antifungal and antioxidant activity.,  55  (17): [PMID:17658828] [10.1021/jf071129w]

5. Kordali S, Kesdek M, Çakir A..  (2007)  Toxicity of monoterpenes against larvae and adults of Colorado potato beetle, Leptinotarsa decemlineata Say (Coleoptera: Chrysomelidae),  26  (3): [10.1016/j.indcrop.2007.03.009]

6. López MD, Pascual-Villalobos MJ..  (2010)  Mode of inhibition of acetylcholinesterase by monoterpenoids and implications for pest control,  31  (2): [10.1016/j.indcrop.2009.11.005]

7. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays