Natural Product: ENC001284

NPs Basic Information

Download MOL File
Name
2-Methyl-3-isopropenylcyclohexanol
Molecular Formula C10H18O
IUPAC Name*
2-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
SMILES
CC1C(CCCC1O)C(=C)C
InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-6-10(11)8(9)3/h8-11H,1,4-6H2,2-3H3
InChIKey
SUUUWNRRRLQUSP-UHFFFAOYSA-N
Synonyms
SCHEMBL12166658; 2-Methyl-3-isopropenylcyclohexanol; 3-Isopropenyl-2-methylcyclohexanol #; Cyclohexanol, 2-methyl-3-(1-methylethenyl)-, (1.alpha.,2.alpha.,3.alpha.)-
CAS NA
PubChem CID 557883
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Monocyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 154.25 ALogp: 3.0
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.323 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.97 Plasma Protein Binding (PPB): 48.71%
Volume Distribution (VD): 1.206 Fu: 40.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.153 CYP1A2-substrate: 0.812
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.851
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.695
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.348

ADMET: Excretion

Clearance (CL): 13.397 Half-life (T1/2): 0.289

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.219
Drug-inuced Liver Injury (DILI): 0.043 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.115 Carcinogencity: 0.275
Eye Corrosion: 0.099 Eye Irritation: 0.798
Respiratory Toxicity: 0.687
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.