Natural Product: ENC001263

NPs Basic Information

Download MOL File
Name
2,6,6-Trimethyloctane
Molecular Formula C11H24
IUPAC Name*
2,6,6-trimethyloctane
SMILES
CCC(C)(C)CCCC(C)C
InChI
InChI=1S/C11H24/c1-6-11(4,5)9-7-8-10(2)3/h10H,6-9H2,1-5H3
InChIKey
RUPXAIGHLDMSOL-UHFFFAOYSA-N
Synonyms
2,6,6-Trimethyloctane; Octane, 2,6,6-trimethyl-; 54166-32-4; 2,6,6-Trimethyloctane #; LMFA11000684
CAS NA
PubChem CID 551285
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Branched alkanes

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: 156.31 ALogp: 5.4
HBD: 0 HBA: 0
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.341 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.021 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.665
30% Bioavailability (F30%): 0.839

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.639 Plasma Protein Binding (PPB): 97.21%
Volume Distribution (VD): 2.441 Fu: 3.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.431 CYP1A2-substrate: 0.857
CYP2C19-inhibitor: 0.592 CYP2C19-substrate: 0.935
CYP2C9-inhibitor: 0.467 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.238
CYP3A4-inhibitor: 0.138 CYP3A4-substrate: 0.201

ADMET: Excretion

Clearance (CL): 6.381 Half-life (T1/2): 0.181

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.022
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.375 Carcinogencity: 0.072
Eye Corrosion: 0.991 Eye Irritation: 0.973
Respiratory Toxicity: 0.492
*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.