Natural Product: ENC001148

NPs Basic Information

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Name
4-Methylundecane
Molecular Formula C12H26
IUPAC Name*
4-methylundecane
SMILES
CCCCCCCC(C)CCC
InChI
InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3
InChIKey
KNMXZGDUJVOTOC-UHFFFAOYSA-N
Synonyms
4-Methylundecane; Undecane, 4-methyl-; 2980-69-0; UNDECANE,4-METHYL-; CHEBI:84250; DTXSID00334357; Q27157618
CAS 2980-69-0
PubChem CID 520454
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: 170.33 ALogp: 6.4
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.439

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.391 MDCK Permeability: 0.00001170
Pgp-inhibitor: 0.016 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.774
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.464 Plasma Protein Binding (PPB): 97.68%
Volume Distribution (VD): 3.098 Fu: 2.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.899 CYP1A2-substrate: 0.322
CYP2C19-inhibitor: 0.551 CYP2C19-substrate: 0.585
CYP2C9-inhibitor: 0.403 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.119 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.137 CYP3A4-substrate: 0.104

ADMET: Excretion

Clearance (CL): 6.025 Half-life (T1/2): 0.138

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.117 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.908 Carcinogencity: 0.047
Eye Corrosion: 0.993 Eye Irritation: 0.971
Respiratory Toxicity: 0.46
*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.