Natural Product: ENC000433

NPs Basic Information

Download MOL File
Name
Pentacosane
Molecular Formula C25H52
IUPAC Name*
pentacosane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKey
YKNWIILGEFFOPE-UHFFFAOYSA-N
Synonyms
PENTACOSANE; n-Pentacosane; 629-99-2; BON9H94Y8V; NSC-158663; Pentacosane, analytical standard; UNII-BON9H94Y8V; EINECS 211-123-6; MFCD00009353; Pentacosane, 99%; NSC 158663; AI3-36478; DTXSID2060882; CHEBI:32938; HSDB 8355; CH3-[CH2]23-CH3; HY-N7494; ZINC6920418; LMFA11000582; NSC158663; AKOS015843190; LS-15134; DB-054365; CS-0130240; FT-0632671; P0139; D91907; Q151007; 2A4605C9-A088-458C-AD58-AA987FF6C408
CAS 629-99-2
PubChem CID 12406
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: 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: 352.7 ALogp: 13.1
HBD: 0 HBA: 0
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 25 QED Weighted: 0.142

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.205 MDCK Permeability: 0.00000424
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.106
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 99.54%
Volume Distribution (VD): 4.893 Fu: 0.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.141
CYP2C19-inhibitor: 0.134 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.091 CYP2D6-substrate: 0.022
CYP3A4-inhibitor: 0.15 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 4.377 Half-life (T1/2): 0.013

ADMET: Toxicity

hERG Blockers: 0.436 Human Hepatotoxicity (H-HT): 0.004
Drug-inuced Liver Injury (DILI): 0.423 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.041
Skin Sensitization: 0.974 Carcinogencity: 0.019
Eye Corrosion: 0.996 Eye Irritation: 0.927
Respiratory Toxicity: 0.266
*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.