NPs Basic Information
|
Name |
1-Undecyne
|
| Molecular Formula | C11H20 | |
| IUPAC Name* |
undec-1-yne
|
|
| SMILES |
CCCCCCCCCC#C
|
|
| InChI |
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3
|
|
| InChIKey |
YVSFLVNWJIEJRV-UHFFFAOYSA-N
|
|
| Synonyms |
1-Undecyne; 2243-98-3; undec-1-yne; undecyne; 102681-76-5; Y07U3Q24US; NSC-87633; 1-C11H20; Rutylidene; UNII-Y07U3Q24US; NSC87633; EINECS 218-825-1; NSC 87633; 1-Undecyne, AldrichCPR; NCIOpen2_001194; DTXSID8062288; CHEBI:87545; CAA24398; ZINC1562201; MFCD00015063; AKOS006230421; AS-56253; CS-0206842; FT-0608328; U0033; D92754; EN300-124916; Q27159718
|
|
| CAS | 2243-98-3 | |
| PubChem CID | 75249 | |
| 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: | 152.28 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.373 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.444 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.443 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 96.73% |
| Volume Distribution (VD): | 3.028 | Fu: | 1.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.445 |
| CYP2C19-inhibitor: | 0.771 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.539 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.524 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.336 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 3.499 | Half-life (T1/2): | 0.256 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.083 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.158 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.336 |
| Eye Corrosion: | 0.971 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC000542 |  |
0.639 | D0Y8DP |  |
0.440 | ||
| ENC000493 |  |
0.639 | D05ATI |  |
0.418 | ||
| ENC000330 |  |
0.639 | D0Z5SM |  |
0.371 | ||
| ENC000317 |  |
0.639 | D0Z5BC |  |
0.367 | ||
| ENC000593 |  |
0.634 | D03ZJE |  |
0.343 | ||
| ENC000455 |  |
0.590 | D07ILQ |  |
0.338 | ||
| ENC000473 |  |
0.590 | D0XN8C |  |
0.324 | ||
| ENC000267 |  |
0.590 | D05QNO |  |
0.317 | ||
| ENC000502 |  |
0.590 | D0O1PH |  |
0.311 | ||
| ENC000722 |  |
0.561 | D00AOJ |  |
0.307 | ||