NPs Basic Information
|
Name |
3-Decen-1-ol, (Z)-
|
| Molecular Formula | C10H20O | |
| IUPAC Name* |
(Z)-dec-3-en-1-ol
|
|
| SMILES |
CCCCCC/C=C\CCO
|
|
| InChI |
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3/b8-7-
|
|
| InChIKey |
MTIJDFJGPCJFKE-FPLPWBNLSA-N
|
|
| Synonyms |
10340-22-4; 3-Decen-1-ol, (Z)-; (Z)-3-Decenol; (Z)-dec-3-en-1-ol; 3-Decen-1-ol, (3Z)-; (3Z)-3-Decen-1-ol; cis-3-Decen-1-Ol; (Z)-3-decen-1-ol; 3-Dedecen-1-ol, (Z)-; 3Z-Decen-1-ol; A00BN8C8CC; UNII-A00BN8C8CC; cis-Slaterol; EINECS 233-734-7; SCHEMBL3498336; DTXSID00884463; (3Z)-DEC-3-EN-1-OL; LMFA05000139; ZINC59724843; Q27273442
|
|
| CAS | 10340-22-4 | |
| PubChem CID | 5352846 | |
| 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: | 156.26 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00004350 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.987 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 85.96% |
| Volume Distribution (VD): | 1.6 | Fu: | 18.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.822 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.216 | CYP2C19-substrate: | 0.239 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.838 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.625 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.126 |
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ADMET: Excretion
| Clearance (CL): | 8.366 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.015 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.337 |
| Eye Corrosion: | 0.952 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.187 |
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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 | ||
| ENC001693 |  |
0.625 | D0O1PH |  |
0.426 | ||
| ENC001677 |  |
0.619 | D0UE9X |  |
0.419 | ||
| ENC001695 |  |
0.578 | D0O1TC |  |
0.403 | ||
| ENC001684 |  |
0.550 | D0OR6A |  |
0.302 | ||
| ENC001655 |  |
0.545 | D06FEA |  |
0.299 | ||
| ENC001587 |  |
0.524 | D09SRR |  |
0.293 | ||
| ENC001554 |  |
0.520 | D0Z5BC |  |
0.288 | ||
| ENC000049 |  |
0.514 | D0AY9Q |  |
0.281 | ||
| ENC001598 |  |
0.513 | D0H2YX |  |
0.267 | ||
| ENC001599 |  |
0.512 | D07ILQ |  |
0.264 | ||