NPs Basic Information
|
Name |
1,8-Nonadiyne
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
nona-1,8-diyne
|
|
| SMILES |
C#CCCCCCC#C
|
|
| InChI |
InChI=1S/C9H12/c1-3-5-7-9-8-6-4-2/h1-2H,5-9H2
|
|
| InChIKey |
DMOVPHYFYSASTC-UHFFFAOYSA-N
|
|
| Synonyms |
1,8-NONADIYNE; 2396-65-8; nona-1,8-diyne; NSC-35136; MFCD00008581; NSC35136; EINECS 219-254-0; NSC 35136; AI3-37714; 1,8-Nonadiyne, 98%; 8CTD2MQ329; DTXSID7062374; 1,8-NONADIYNE, 98%,; ZINC1667492; AKOS015836219; FT-0607058; N0406; D91699; J-015293
|
|
| CAS | 2396-65-8 | |
| PubChem CID | 16969 | |
| 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: | 120.19 | ALogp: | 3.0 |
| 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: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.334 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.865 |
| 30% Bioavailability (F30%): | 0.899 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 95.77% |
| Volume Distribution (VD): | 1.946 | Fu: | 0.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.984 | CYP1A2-substrate: | 0.693 |
| CYP2C19-inhibitor: | 0.661 | CYP2C19-substrate: | 0.775 |
| CYP2C9-inhibitor: | 0.334 | CYP2C9-substrate: | 0.83 |
| CYP2D6-inhibitor: | 0.684 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.397 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 3.335 | Half-life (T1/2): | 0.604 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.306 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.108 |
| Rat Oral Acute Toxicity: | 0.724 | Maximum Recommended Daily Dose: | 0.361 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.913 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC000720 |  |
0.436 | D0FD0H |  |
0.225 | ||
| ENC000593 |  |
0.386 | D0Y8DP |  |
0.222 | ||
| ENC001729 |  |
0.273 | D0E4WR |  |
0.176 | ||
| ENC000463 |  |
0.267 | D0Z5BC |  |
0.173 | ||
| ENC000255 |  |
0.257 | D0V8PA |  |
0.161 | ||
| ENC001190 |  |
0.250 | D0AY9Q |  |
0.155 | ||
| ENC002086 |  |
0.246 | D01QLH |  |
0.146 | ||
| ENC000668 |  |
0.234 | D09QDP |  |
0.143 | ||
| ENC000254 |  |
0.225 | D05ATI |  |
0.143 | ||
| ENC000049 |  |
0.220 | D05QNO |  |
0.141 | ||