NPs Basic Information
|
Name |
1-Tetradecene
|
| Molecular Formula | C14H28 | |
| IUPAC Name* |
tetradec-1-ene
|
|
| SMILES |
CCCCCCCCCCCCC=C
|
|
| InChI |
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3
|
|
| InChIKey |
HFDVRLIODXPAHB-UHFFFAOYSA-N
|
|
| Synonyms |
1-TETRADECENE; 1120-36-1; Tetradec-1-ene; Tetradecene; n-Tetradec-1-ene; 1-Tetradecylene; alpha-Tetradecene; 1-butadecene; Neodene 14; .alpha.-Tetradecene; AI3-10509; Alkenes, C10-16 .alpha.-; CHEBI:77505; FW23481S7S; MFCD00008981; NSC-66434; 1-Tetradecene [Standard Material for GC]; 68855-58-3; 25608-58-6; CCRIS 3785; HSDB 1087; EINECS 214-306-9; NSC 66434; a-Tetradecene; UNII-FW23481S7S; Tetradecene-1; NSC66434; DSSTox_CID_7367; TETRADECENE [INCI]; EC 214-306-9; DSSTox_RID_78426; Alkenes, C14-18 alpha-; Alkenes, C14-20 alpha-; DSSTox_GSID_27367; 1-TETRADECENE [HSDB]; CHEMBL1892257; DTXSID4027367; 1-Tetradecene, analytical standard; BAA12036; ZINC1693893; EINECS 272-493-2; EINECS 272-494-8; Tox21_303051; LMFA11000329; 1-Tetradecene, >=97.0% (GC); 1-Tetradecene, technical grade, 92%; AKOS015904124; NCGC00164372-01; NCGC00257042-01; LS-14356; CAS-1120-36-1; CS-0314332; FT-0608312; T0087; J-002695; Q27147080
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|
| CAS | 1120-36-1 | |
| PubChem CID | 14260 | |
| ChEMBL ID | CHEMBL1892257 |
*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: | 7.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.294 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.258 |
| 30% Bioavailability (F30%): | 0.727 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.723 | Plasma Protein Binding (PPB): | 99.10% |
| Volume Distribution (VD): | 2.082 | Fu: | 1.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.716 | CYP1A2-substrate: | 0.211 |
| CYP2C19-inhibitor: | 0.542 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.243 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.222 | CYP2D6-substrate: | 0.4 |
| CYP3A4-inhibitor: | 0.545 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 4.563 | Half-life (T1/2): | 0.118 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.352 |
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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 | ||
| ENC000573 |  |
0.930 | D05ATI |  |
0.582 | ||
| ENC000510 |  |
0.925 | D0Z5BC |  |
0.520 | ||
| ENC000425 |  |
0.870 | D0Z5SM |  |
0.516 | ||
| ENC000273 |  |
0.850 | D0O1PH |  |
0.472 | ||
| ENC000557 |  |
0.816 | D07ILQ |  |
0.471 | ||
| ENC000455 |  |
0.775 | D00AOJ |  |
0.427 | ||
| ENC000283 |  |
0.769 | D05QNO |  |
0.397 | ||
| ENC000607 |  |
0.729 | D00FGR |  |
0.386 | ||
| ENC000589 |  |
0.727 | D0Y8DP |  |
0.373 | ||
| ENC000276 |  |
0.711 | D0XN8C |  |
0.356 | ||