NPs Basic Information
|
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: |
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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 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: | 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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.331 | Plasma Protein Binding (PPB): | 99.85% |
| Volume Distribution (VD): | 5.263 | Fu: | 2.08% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 4.27 | Half-life (T1/2): | 0.127 |
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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 |
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*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 | ||
| ENC001656 |  |
0.925 | D05ATI |  |
0.500 | ||
| ENC001684 |  |
0.775 | D0O1PH |  |
0.493 | ||
| ENC001685 |  |
0.720 | D0Z5SM |  |
0.446 | ||
| ENC000277 |  |
0.711 | D05QNO |  |
0.419 | ||
| ENC000510 |  |
0.711 | D07ILQ |  |
0.408 | ||
| ENC000272 |  |
0.682 | D0O1TC |  |
0.392 | ||
| ENC001655 |  |
0.674 | D0Z5BC |  |
0.382 | ||
| ENC000475 |  |
0.667 | D0Y8DP |  |
0.373 | ||
| ENC001690 |  |
0.654 | D00AOJ |  |
0.372 | ||
| ENC001666 |  |
0.648 | D0OR6A |  |
0.360 | ||