Natural Product: ENC001656

NPs Basic Information

Download MOL File
Name
cis-2-Tridecene
Molecular Formula C13H26
IUPAC Name*
(Z)-tridec-2-ene
SMILES
CCCCCCCCCC/C=C\C
InChI
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5H,4,6-13H2,1-2H3/b5-3-
InChIKey
XWVHBWQEYOROBE-HYXAFXHYSA-N
Synonyms
cis-2-Tridecene; 2-Tridecene, (Z)-; (2Z)-2-Tridecene; 2-Tridecene, (Z); 2-Tridecene, (2Z)-; 41446-59-7; DA9736F843; (z)-2-tridecene; Z-2-TRIDECENE; .BETA.-CIS-TRIDECENE; UNII-DA9736F843; DTXSID00880864; Q27276306
CAS 41446-59-7
PubChem CID 5362714
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

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: 182.35 ALogp: 7.0
HBD: 0 HBA: 0
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.33

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.66 MDCK Permeability: 0.00001770
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.818
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.696 Plasma Protein Binding (PPB): 97.79%
Volume Distribution (VD): 3.722 Fu: 2.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.826 CYP1A2-substrate: 0.453
CYP2C19-inhibitor: 0.543 CYP2C19-substrate: 0.235
CYP2C9-inhibitor: 0.297 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.296 CYP2D6-substrate: 0.492
CYP3A4-inhibitor: 0.278 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 4.708 Half-life (T1/2): 0.57

ADMET: Toxicity

hERG Blockers: 0.119 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.083 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.946 Carcinogencity: 0.053
Eye Corrosion: 0.989 Eye Irritation: 0.987
Respiratory Toxicity: 0.551
*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.