Natural Product: ENC001038

NPs Basic Information

Download MOL File
Name
Octadecane, 3-ethyl-5-(2-ethylbutyl)-
Molecular Formula C26H54
IUPAC Name*
3-ethyl-5-(2-ethylbutyl)octadecane
SMILES
CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
InChI
InChI=1S/C26H54/c1-6-11-12-13-14-15-16-17-18-19-20-21-26(22-24(7-2)8-3)23-25(9-4)10-5/h24-26H,6-23H2,1-5H3
InChIKey
MFLJAIATZVGFPM-UHFFFAOYSA-N
Synonyms
3-Ethyl-5-(2-ethylbutyl)octadecane; Octadecane, 3-ethyl-5-(2-ethylbutyl)-; 55282-12-7; 3-Ethyl-5-(2'-ethylbutyl)octadecane; NSC157984; DTXSID50303356; CHEBI:192074; NSC-157984; 3-Ethyl-5-(2-ethylbutyl)octadecane #
CAS 55282-12-7
PubChem CID 292285
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: 366.7 ALogp: 13.4
HBD: 0 HBA: 0
Rotatable Bonds: 20 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.157

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.013 MDCK Permeability: 0.00000545
Pgp-inhibitor: 0 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.087
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 97.71%
Volume Distribution (VD): 3.589 Fu: 0.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.056 CYP1A2-substrate: 0.184
CYP2C19-inhibitor: 0.283 CYP2C19-substrate: 0.071
CYP2C9-inhibitor: 0.062 CYP2C9-substrate: 0.962
CYP2D6-inhibitor: 0.09 CYP2D6-substrate: 0.019
CYP3A4-inhibitor: 0.195 CYP3A4-substrate: 0.061

ADMET: Excretion

Clearance (CL): 5.321 Half-life (T1/2): 0.013

ADMET: Toxicity

hERG Blockers: 0.35 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.063 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.686 Carcinogencity: 0.01
Eye Corrosion: 0.989 Eye Irritation: 0.931
Respiratory Toxicity: 0.048
*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.