Natural Product: ENC000755

NPs Basic Information

Download MOL File
Name
1-Tetracosene
Molecular Formula C24H48
IUPAC Name*
tetracos-1-ene
SMILES
CCCCCCCCCCCCCCCCCCCCCCC=C
InChI
InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3
InChIKey
ZDLBWMYNYNATIW-UHFFFAOYSA-N
Synonyms
1-Tetracosene; Tetracosene; tetracos-1-ene; 10192-32-2; V4Z12FF061; EINECS 233-470-2; UNII-V4Z12FF061; C24-28 olefin; UNII-6P4501CWYB; Alkenes, C24-28 alpha-; 6P4501CWYB; DTXSID5029716; EINECS 300-203-7; LMFA11000328; ZINC85922209; EC 300-203-7; Q27291532
CAS 10192-32-2
PubChem CID 82436
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: 336.6 ALogp: 13.3
HBD: 0 HBA: 0
Rotatable Bonds: 21 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 24 QED Weighted: 0.125

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.127 MDCK Permeability: 0.00000610
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.018 Plasma Protein Binding (PPB): 100.81%
Volume Distribution (VD): 4.252 Fu: 0.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.072 CYP1A2-substrate: 0.151
CYP2C19-inhibitor: 0.184 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.188 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.25 CYP3A4-substrate: 0.027

ADMET: Excretion

Clearance (CL): 4.314 Half-life (T1/2): 0.018

ADMET: Toxicity

hERG Blockers: 0.259 Human Hepatotoxicity (H-HT): 0.006
Drug-inuced Liver Injury (DILI): 0.111 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.052
Skin Sensitization: 0.979 Carcinogencity: 0.031
Eye Corrosion: 0.996 Eye Irritation: 0.937
Respiratory Toxicity: 0.197
*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.