Natural Product: ENC000446

NPs Basic Information

Download MOL File
Name
Tetracosane
Molecular Formula C24H50
IUPAC Name*
tetracosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKey
POOSGDOYLQNASK-UHFFFAOYSA-N
Synonyms
TETRACOSANE; n-Tetracosane; 646-31-1; Tricosane, methyl-; Lignocerane; YQ5H1M1D7I; NSC-2984; Tetracosane, analytical standard; UNII-YQ5H1M1D7I; NSC 2984; EINECS 211-474-5; MFCD00009352; Tetracosane, 99%; AI3-52698; CHEMBL4172502; DTXSID8060955; CHEBI:32936; HSDB 8354; NSC2984; CH3-[CH2]22-CH3; ZINC6920417; LMFA11000585; STL301146; AKOS015843189; AS-10445; DB-054706; CS-0138834; FT-0632744; S0296; T0075; D92298; Q150988; 0A751D89-FC23-4E63-9FA0-2DD14DA5803E
CAS 646-31-1
PubChem CID 12592
ChEMBL ID CHEMBL4172502
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: 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: 338.7 ALogp: 12.6
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: 0.155

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.169 MDCK Permeability: 0.00000464
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.121
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.011 Plasma Protein Binding (PPB): 99.09%
Volume Distribution (VD): 4.766 Fu: 1.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.146
CYP2C19-inhibitor: 0.151 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.968
CYP2D6-inhibitor: 0.115 CYP2D6-substrate: 0.025
CYP3A4-inhibitor: 0.157 CYP3A4-substrate: 0.019

ADMET: Excretion

Clearance (CL): 4.412 Half-life (T1/2): 0.015

ADMET: Toxicity

hERG Blockers: 0.409 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.407 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.972 Carcinogencity: 0.02
Eye Corrosion: 0.996 Eye Irritation: 0.928
Respiratory Toxicity: 0.293
*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.