Natural Product: ENC000327

NPs Basic Information

Download MOL File
Name
1-Fluorododecane
Molecular Formula C12H25F
IUPAC Name*
1-fluorododecane
SMILES
CCCCCCCCCCCCF
InChI
InChI=1S/C12H25F/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
InChIKey
YHYBNVZCQIDLSQ-UHFFFAOYSA-N
Synonyms
1-FLUORODODECANE; 334-68-9; Dodecyl fluoride; Dodecane, 1-fluoro-; n-Dodecyl fluoride; EINECS 206-381-1; BRN 1738884; 1-fluoro-dodecane; 1-fluoranyldodecane; 1-Fluorododecane, 98%; 4-01-00-00500 (Beilstein Handbook Reference); SCHEMBL318325; DTXSID6074706; ZINC2040783; MFCD00013580; AKOS007930497; AS-81226; DB-048416; FT-0607782; A821788; J-019203
CAS 334-68-9
PubChem CID 9548
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: 188.32 ALogp: 6.2
HBD: 0 HBA: 1
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.41

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.708 MDCK Permeability: 0.00002370
Pgp-inhibitor: 0.003 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.884
30% Bioavailability (F30%): 0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.367 Plasma Protein Binding (PPB): 97.59%
Volume Distribution (VD): 3.383 Fu: 1.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.67 CYP1A2-substrate: 0.231
CYP2C19-inhibitor: 0.484 CYP2C19-substrate: 0.094
CYP2C9-inhibitor: 0.209 CYP2C9-substrate: 0.913
CYP2D6-inhibitor: 0.11 CYP2D6-substrate: 0.186
CYP3A4-inhibitor: 0.162 CYP3A4-substrate: 0.08

ADMET: Excretion

Clearance (CL): 5.827 Half-life (T1/2): 0.109

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.21
Drug-inuced Liver Injury (DILI): 0.072 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.84 Maximum Recommended Daily Dose: 0.289
Skin Sensitization: 0.621 Carcinogencity: 0.617
Eye Corrosion: 0.983 Eye Irritation: 0.99
Respiratory Toxicity: 0.982
*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
ENC000739 0.860 D05ATI 0.615
ENC000421 0.762 D0Z5SM 0.542
ENC000276 0.762 D07ILQ 0.492
ENC000330 0.757 D00AOJ 0.444
ENC000422 0.711 D0O1PH 0.431
ENC000475 0.711 D05QNO 0.417
ENC001240 0.711 D00FGR 0.400
ENC000274 0.690 D0Y8DP 0.393
ENC000272 0.690 D0XN8C 0.371
ENC000266 0.681 D0P1RL 0.350
*Note: the compound similarity was calculated by RDKIT.