Natural Product: ENC001729

NPs Basic Information

Download MOL File
Name
trans-3-Undecene-1,5-diyne
Molecular Formula C11H14
IUPAC Name*
(E)-undec-3-en-1,5-diyne
SMILES
CCCCCC#C/C=C/C#C
InChI
InChI=1S/C11H14/c1-3-5-7-9-11-10-8-6-4-2/h1,5,7H,4,6,8,10H2,2H3/b7-5+
InChIKey
LWRQRFRFMJFCEJ-FNORWQNLSA-N
Synonyms
3-Undecene-1,5-diyne; trans-3-Undecene-1,5-diyne; (3E)-3-Undecene-1,5-diyne; (3E)-3-Undecene-1,5-diyne #; 86448-51-3
CAS NA
PubChem CID 5368349
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Enynes
          • Direct Parent: Enynes

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: 146.23 ALogp: 4.0
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -3.841 MDCK Permeability: 0.00005650
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.161 Plasma Protein Binding (PPB): 97.05%
Volume Distribution (VD): 1.646 Fu: 1.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.974 CYP1A2-substrate: 0.425
CYP2C19-inhibitor: 0.959 CYP2C19-substrate: 0.856
CYP2C9-inhibitor: 0.861 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.775 CYP2D6-substrate: 0.903
CYP3A4-inhibitor: 0.812 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 6.213 Half-life (T1/2): 0.185

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.609
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.501
Rat Oral Acute Toxicity: 0.186 Maximum Recommended Daily Dose: 0.062
Skin Sensitization: 0.935 Carcinogencity: 0.763
Eye Corrosion: 0.984 Eye Irritation: 0.989
Respiratory Toxicity: 0.963
*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.