ID: ALA108861

Max Phase: Preclinical

Molecular Formula: C11H14O2

Molecular Weight: 178.23

Molecule Type: Small molecule

Representations

Synonyms (2): Methyl Eugenol | Methyleugenol
Synonyms from Alternative Forms(2):

Canonical SMILES:  C=CCc1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

Standard InChI Key:  ZYEMGPIYFIJGTP-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: 178.23

Molecular Weight (Monoisotopic): 178.0994

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

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: 2.76

CX LogD: 2.76

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: 0.38

References

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8. Seyedi SM, Eshghi H, Jafari Z, Attaran N, Sadeghian H, Saberi MR, Riazi MM..  (2009)  Design, synthesis and SAR studies of 4-allyoxyaniline amides as potent 15-lipoxygensae inhibitors.,  17  (4): [PMID:19157886] [10.1016/j.bmc.2008.12.065]

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12. Quang TH, Ngan NT, Minh CV, Kiem PV, Tai BH, Thao NP, Song SB, Kim YH..  (2012)  Anti-inflammatory and PPAR transactivational effects of secondary metabolites from the roots of Asarum sieboldii.,  22  (7): [PMID:22381047] [10.1016/j.bmcl.2012.01.136]

13. Akhtar Y, Yu Y, Isman MB, Plettner E..  (2010)  Dialkoxybenzene and dialkoxyallylbenzene feeding and oviposition deterrents against the cabbage looper, Trichoplusia ni: potential insect behavior control agents.,  58  (8): [PMID:20225858] [10.1021/jf9045123]

14. Kim EH, Kim HK, Ahn YJ..  (2003)  Acaricidal activity of clove bud oil compounds against Dermatophagoides farinae and Dermatophagoides pteronyssinus (Acari: Pyroglyphidae).,  51  (4): [PMID:12568544] [10.1021/jf0208278]

15. Dan Y, Liu HY, Gao WW, Chen SL..  (2010)  Activities of essential oils from Asarum heterotropoides var. mandshuricum against five phytopathogens,  29  (3): [10.1016/j.cropro.2009.12.007]

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18. 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]

19. Charan Raja MR, Velappan AB, Chellappan D, Debnath J, Kar Mahapatra S..  (2017)  Eugenol derived immunomodulatory molecules against visceral leishmaniasis.,  139  [PMID:28826085] [10.1016/j.ejmech.2017.08.030]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays