Natural Product: ENC001644

NPs Basic Information

Download MOL File
Name
trans-2-Tetradecene
Molecular Formula C14H28
IUPAC Name*
(E)-tetradec-2-ene
SMILES
CCCCCCCCCCC/C=C/C
InChI
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3+
InChIKey
OBDUMNZXAIUUTH-HWKANZROSA-N
Synonyms
trans-2-tetradecene; (E)-2-Tetradecene; 2-Tetradecene, (E)-; 2-Tetradecene, (2E)-; 2-Tetradecene; P8X235058H; Tetradecylene; N-Tetradecene; (2E)-2-Tetradecene; UNII-P8X235058H; HSDB 5169; UNII-5R30W51348; I(2)-tetradecene; 26952-13-6; EINECS 248-130-9; EC 248-130-9; 1652-97-7; 35953-54-9; 5R30W51348; Q27286388
CAS 26952-13-6
PubChem CID 5352912
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: 196.37 ALogp: 7.0
HBD: 0 HBA: 0
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.311

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.645 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.506
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.331 Plasma Protein Binding (PPB): 99.85%
Volume Distribution (VD): 5.263 Fu: 2.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.783 CYP1A2-substrate: 0.212
CYP2C19-inhibitor: 0.525 CYP2C19-substrate: 0.082
CYP2C9-inhibitor: 0.262 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.388 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.266 CYP3A4-substrate: 0.071

ADMET: Excretion

Clearance (CL): 4.27 Half-life (T1/2): 0.127

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.948 Carcinogencity: 0.033
Eye Corrosion: 0.994 Eye Irritation: 0.963
Respiratory Toxicity: 0.318
*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.