NPs Basic Information
|
Name |
2,3-Nonadiene
|
| Molecular Formula | C9H16 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CCCCCC=C=CC
|
|
| InChI |
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,7H,4,6,8-9H2,1-2H3
|
|
| InChIKey |
QPYQHAPIBCQICN-UHFFFAOYSA-N
|
|
| Synonyms |
2,3-Nonadiene; 22433-34-7; DTXSID60338477
|
|
| CAS | 22433-34-7 | |
| PubChem CID | 549311 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
|---|
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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: | 124.22 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.487 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.101 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.068 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 89.53% |
| Volume Distribution (VD): | 3.446 | Fu: | 15.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.717 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.908 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.67 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.048 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.212 |
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ADMET: Excretion
| Clearance (CL): | 7.204 | Half-life (T1/2): | 0.702 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.505 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.134 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.597 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.893 |
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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 | ||
| ENC001683 |  |
0.567 | D01QLH |  |
0.306 | ||
| ENC001684 |  |
0.436 | D0UE9X |  |
0.224 | ||
| ENC001597 |  |
0.429 | D0O1TC |  |
0.205 | ||
| ENC001668 |  |
0.410 | D0O1PH |  |
0.197 | ||
| ENC001598 |  |
0.395 | D08SJZ |  |
0.197 | ||
| ENC000032 |  |
0.389 | D0AY9Q |  |
0.196 | ||
| ENC001656 |  |
0.378 | D0Y3KG |  |
0.186 | ||
| ENC001693 |  |
0.372 | D0O3AB |  |
0.182 | ||
| ENC000139 |  |
0.367 | D05ATI |  |
0.180 | ||
| ENC001600 |  |
0.366 | D0N3NO |  |
0.179 | ||