NPs Basic Information
|
Name |
trans-3-Undecene-1,5-diyne
|
| Molecular Formula | C11H14 | |
| IUPAC Name* |
(E)-undec-3-en-1,5-diyne
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|
| SMILES |
CCCCCC#C/C=C/C#C
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|
| 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+
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|
| InChIKey |
LWRQRFRFMJFCEJ-FNORWQNLSA-N
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|
| 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
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|
| CAS | NA | |
| PubChem CID | 5368349 | |
| 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: | 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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.161 | Plasma Protein Binding (PPB): | 97.05% |
| Volume Distribution (VD): | 1.646 | Fu: | 1.38% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 6.213 | Half-life (T1/2): | 0.185 |
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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 |
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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 | ||
| ENC001190 |  |
0.386 | D01QLH |  |
0.262 | ||
| ENC000668 |  |
0.362 | D0AY9Q |  |
0.177 | ||
| ENC000720 |  |
0.348 | D03VZH |  |
0.174 | ||
| ENC001255 |  |
0.333 | D0UE9X |  |
0.173 | ||
| ENC001683 |  |
0.325 | D05ATI |  |
0.164 | ||
| ENC000139 |  |
0.306 | D08SJZ |  |
0.162 | ||
| ENC001597 |  |
0.302 | D0Y8DP |  |
0.161 | ||
| ENC001598 |  |
0.283 | D0O1TC |  |
0.160 | ||
| ENC000529 |  |
0.279 | D0O1PH |  |
0.155 | ||
| ENC000508 |  |
0.273 | D06FEA |  |
0.149 | ||