Natural Product: ENC000437

NPs Basic Information

Download MOL File
Name
Hentriacontane
Molecular Formula C31H64
IUPAC Name*
hentriacontane
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKey
IUJAMGNYPWYUPM-UHFFFAOYSA-N
Synonyms
HENTRIACONTANE; n-Hentriacontane; 630-04-6; Untriacontane; n-Hentriacontanone; 6SDG640HL3; CHEBI:5659; UNII-6SDG640HL3; Hentriacontan; CHEMBL257490; DTXSID0075443; HSDB 8361; CH3-[CH2]29-CH3; Hentriacontane, analytical standard; ZINC8221060; LMFA11000573; MFCD00048745; STL564734; AKOS015843210; LS-15322; n-Hentriacontane 100 microg/mL in Hexane; FT-0711394; H0012; C08376; T72739; Q151082; 441529E2-C629-4003-A2DD-9134C4C1801B
CAS 630-04-6
PubChem CID 12410
ChEMBL ID CHEMBL257490
*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: 436.8 ALogp: 16.4
HBD: 0 HBA: 0
Rotatable Bonds: 28 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 31 QED Weighted: 0.085

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.479 MDCK Permeability: 0.00000202
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 102.39%
Volume Distribution (VD): 5.678 Fu: 0.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.115
CYP2C19-inhibitor: 0.093 CYP2C19-substrate: 0.05
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.98
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.011
CYP3A4-inhibitor: 0.114 CYP3A4-substrate: 0.009

ADMET: Excretion

Clearance (CL): 4.209 Half-life (T1/2): 0.004

ADMET: Toxicity

hERG Blockers: 0.52 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.495 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.053
Skin Sensitization: 0.983 Carcinogencity: 0.012
Eye Corrosion: 0.997 Eye Irritation: 0.923
Respiratory Toxicity: 0.145
*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.