Natural Product: ENC000739

NPs Basic Information

Download MOL File
Name
1-Fluorotetradecane
Molecular Formula C14H29F
IUPAC Name*
1-fluorotetradecane
SMILES
CCCCCCCCCCCCCCF
InChI
InChI=1S/C14H29F/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3
InChIKey
YRDSYPITPPQNED-UHFFFAOYSA-N
Synonyms
1-Fluorotetradecane; Tetradecyl fluoride; 73180-09-3; 593-33-9; Tetradecane, 1-fluoro-; Tetradecane, fluoro-(9CI); Fluorotetradecane; Myristyl fluoride; 1-Fluorotetradecan; EINECS 209-788-2; EINECS 277-311-5; 1-fluoro-tetradecane; Tetradecane, fluoro-; 1-Fluorotetradecane, 96%; SCHEMBL2281936; DTXSID10880875; ZINC2168598; MFCD00042114; AKOS015839789; DB-055730; FT-0607789
CAS 593-33-9
PubChem CID 79053
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organohalogen compounds
      • Class: Organofluorides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Organofluorides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 216.38 ALogp: 7.2
HBD: 0 HBA: 1
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.361

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00002150
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.829
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.186 Plasma Protein Binding (PPB): 98.07%
Volume Distribution (VD): 3.664 Fu: 1.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.383 CYP1A2-substrate: 0.206
CYP2C19-inhibitor: 0.406 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.134 CYP2C9-substrate: 0.925
CYP2D6-inhibitor: 0.17 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.186 CYP3A4-substrate: 0.064

ADMET: Excretion

Clearance (CL): 5.415 Half-life (T1/2): 0.077

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.097 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.692 Maximum Recommended Daily Dose: 0.274
Skin Sensitization: 0.783 Carcinogencity: 0.419
Eye Corrosion: 0.984 Eye Irritation: 0.989
Respiratory Toxicity: 0.98
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000327 0.860 D0Z5SM 0.644
ENC000423 0.792 D07ILQ 0.585
ENC000426 0.745 D05ATI 0.552
ENC000425 0.745 D00AOJ 0.528
ENC000379 0.745 D00FGR 0.475
ENC000422 0.729 D0O1PH 0.453
ENC001240 0.729 D0P1RL 0.390
ENC000466 0.717 D05QNO 0.379
ENC000281 0.717 D0Y8DP 0.355
ENC000380 0.704 D0T9TJ 0.343
*Note: the compound similarity was calculated by RDKIT.