Natural Product: ENC001154

NPs Basic Information

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Name
8-Methyl-1-decene
Molecular Formula C11H22
IUPAC Name*
8-methyldec-1-ene
SMILES
CCC(C)CCCCCC=C
InChI
InChI=1S/C11H22/c1-4-6-7-8-9-10-11(3)5-2/h4,11H,1,5-10H2,2-3H3
InChIKey
RFSMYVSHKACWAB-UHFFFAOYSA-N
Synonyms
8-methyldec-1-ene; 8-Methyl-1-decene; 1-Decene, 8-methyl-; 61142-79-8; 8-Methyl-1-decene #; DTXSID80334799; EN300-1693493
CAS 61142-79-8
PubChem CID 521957
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

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: 154.29 ALogp: 5.4
HBD: 0 HBA: 0
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.366

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.381 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0.005 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.531

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 95.76%
Volume Distribution (VD): 1.105 Fu: 4.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.938 CYP1A2-substrate: 0.559
CYP2C19-inhibitor: 0.579 CYP2C19-substrate: 0.595
CYP2C9-inhibitor: 0.535 CYP2C9-substrate: 0.868
CYP2D6-inhibitor: 0.147 CYP2D6-substrate: 0.433
CYP3A4-inhibitor: 0.432 CYP3A4-substrate: 0.167

ADMET: Excretion

Clearance (CL): 6.855 Half-life (T1/2): 0.214

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.941 Carcinogencity: 0.121
Eye Corrosion: 0.993 Eye Irritation: 0.987
Respiratory Toxicity: 0.328
*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.