O-Cymene






Names

    • o-Cymene [UN2046] [Flammable liquid]
    • HSDB 3427
    • 2-Isopropyltoluene 100 microg/mL in Acetonitrile
    • CHEBI:89263
    • NSC-73976
    • CYMENE, ORTHO
    • T71005
    • DTXSID1052165
    • UN 2046
    • Benzene, methyl(1-methylethyl)-
    • 1-Methyl-2-(1-methylethyl)benzene
    • 4-05-00-01057 (Beilstein Handbook Reference)
    • NSC73976
    • 25155-15-1
    • o-Cymol
    • EINECS 208-426-0
    • NSC 73976
    • O-ISOPROPELTOLUENE
    • BS-52939
    • ortho-cymene
    • o-Cymene, 98%
    • 2-Methylisopropylbenzene
    • O-CYMENE [MI]
    • 1-Methyl-2-(1-methylethyl)benzene, 9CI
    • AKOS015840505
    • 1-Methyl-2-isopropylbenzol
    • O-Mentha-1,3,5-triene
    • o-Isopropyltoluene
    • Q27161449
    • 1-Methyl-2-(1-methylethyl)-benzene
    • O-CYMENE
    • 1-methyl-2-propan-2-ylbenzene
    • 2T13HF3266
    • UNII-2T13HF3266
    • NS00010825
    • 527-84-4
    • MFCD00008888
    • 2-Isopropyltoluene
    • isopropyl toluene
    • BRN 1850838
    • Benzene, 1-methyl-2-(1-methylethyl)-
    • cymene (ortho-)
    • 1-Methyl-2-isopropylbenzene
    • CS-0368263
    • 1-methyl,2-n-isopropylbenzene
    • 1-methyl-2-(propan-2-yl)benzene
    • O-Cymene
    • 1-(1-methylethyl)-2-methylbenzene
    • 1-Isopropyl-2-methylbenzene

Attributes

  • Canonical SMILES

    CC1=CC=CC=C1C(C)C

  • InChI

    InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3

  • Molecule Class: Terpenoids
  • TPSA: 0.0
  • #RotBonds: 1
  • MW: 134.22199999999998
  • HBD: 0
  • HBA: 0
  • logP: 3.118420000000002
  • Chemical Formula: C10H14


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. catharinensis Brazil 403124 UEC117862

External Databases


References

  • Chemical composition and antioxidant activity of the essential oil of Tabernaemontana catharinensis A. DC. leaves. Nat Prod Res, 2013 (PMID 22273350).

Compound-Protein Relationships


Compound Activities

    • Antioxidant

Predicted NMR Spectral Data


Predicted MS Fragmentation Patternn


Predicted ADMET Properties

    Category Property Name Predicted Value
    Absorption Caco-2 (logPaap) -4.08
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.78
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.11
    Distribution Blood-Brain Barrier (Central Nervous System) -2.09
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.86
    Plasma Protein Binding 21.33
    Steady State Volume of Distribution 4.49
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Inhibitor
    CYP 1A2 substrate Substrate
    CYP 2C19 Inhibitor Inhibitor
    CYP 2C19 substrate Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 7.09
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 2.68
    Biodegradation Safe
    Carcinogenesis Toxic
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose -0.02
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 4.34
    Micronucleos Safe
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Safe
    T. Pyriformis 3.66
    Rat (Acute) 1.58
    Rat (Chronic Oral) 1.98
    Fathead Minnow 4.01
    Respiratory Disease Safe
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 180.44
    Hydration Free Energy -0.61
    Log(D) at pH=7.4 3.02
    Log(P) 3.8
    Log S -3.85
    Log(Vapor Pressure) -0.18
    Melting Point -75.94
    pKa Acid 13.76
    pKa Basic 10.79