Natural Product: ENC001128

NPs Basic Information

Download MOL File
Name
4,7-Dimethylundecane
Molecular Formula C13H28
IUPAC Name*
4,7-dimethylundecane
SMILES
CCCCC(C)CCC(C)CCC
InChI
InChI=1S/C13H28/c1-5-7-9-13(4)11-10-12(3)8-6-2/h12-13H,5-11H2,1-4H3
InChIKey
IEVWHTVOIZEXCC-UHFFFAOYSA-N
Synonyms
4,7-Dimethylundecane; Undecane, 4,7-dimethyl-; 17301-32-5; 4,7-dimethy-lundecane; 4,7-Dimethylundecane #; Undecane,4,7-dimethyl-; DTXSID50333996; CHEBI:140568; LMFA11000693
CAS 17301-32-5
PubChem CID 519389
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: 184.36 ALogp: 6.7
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.476

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.359 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.065 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.65
30% Bioavailability (F30%): 0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.482 Plasma Protein Binding (PPB): 97.71%
Volume Distribution (VD): 2.836 Fu: 2.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.829 CYP1A2-substrate: 0.33
CYP2C19-inhibitor: 0.46 CYP2C19-substrate: 0.838
CYP2C9-inhibitor: 0.491 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.076 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.125

ADMET: Excretion

Clearance (CL): 7.229 Half-life (T1/2): 0.112

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.121 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.895 Carcinogencity: 0.048
Eye Corrosion: 0.992 Eye Irritation: 0.962
Respiratory Toxicity: 0.303
*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.