NPs Basic Information
|
Name |
2-Undecene, (E)-
|
| Molecular Formula | C11H22 | |
| IUPAC Name* |
(E)-undec-2-ene
|
|
| SMILES |
CCCCCCCC/C=C/C
|
|
| InChI |
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3,5H,4,6-11H2,1-2H3/b5-3+
|
|
| InChIKey |
JOHIXGUTSXXADV-HWKANZROSA-N
|
|
| Synonyms |
2-Undecene, (E)-; (E)-2-Undecene; 2-Undecene; 2-Undecene, (2E)-; trans-2-Undecene; 693-61-8; 4JH4KV7M4K; 28761-27-5; UNII-4JH4KV7M4K; HSDB 5176; 2244-02-2; (2E)-2-Undecene; (2E)-2-Undecene #; UNII-FH2735S2NU; .BETA.-TRANS-UNDECENE; (E)- and (Z)-2-Undecene; FH2735S2NU; DTXSID10876612; EINECS 249-202-2; NSC158677; NSC-158677; Q27259757
|
|
| CAS | 693-61-8 | |
| PubChem CID | 5364452 | |
| 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: | 154.29 | ALogp: | 5.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.363 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.459 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.569 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.773 | Plasma Protein Binding (PPB): | 98.96% |
| Volume Distribution (VD): | 5.631 | Fu: | 2.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.421 |
| CYP2C19-inhibitor: | 0.573 | CYP2C19-substrate: | 0.21 |
| CYP2C9-inhibitor: | 0.367 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.258 | CYP2D6-substrate: | 0.219 |
| CYP3A4-inhibitor: | 0.159 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 4.882 | Half-life (T1/2): | 0.234 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.31 |
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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 | ||
| ENC001656 |  |
0.838 | D0Z5BC |  |
0.367 | ||
| ENC001644 |  |
0.775 | D0O1PH |  |
0.366 | ||
| ENC001683 |  |
0.710 | D0O1TC |  |
0.362 | ||
| ENC001601 |  |
0.667 | D05ATI |  |
0.345 | ||
| ENC001655 |  |
0.659 | D0UE9X |  |
0.333 | ||
| ENC000606 |  |
0.639 | D0OR6A |  |
0.318 | ||
| ENC000460 |  |
0.639 | D0Z5SM |  |
0.308 | ||
| ENC001677 |  |
0.619 | D0E4WR |  |
0.294 | ||
| ENC000261 |  |
0.600 | D09SRR |  |
0.293 | ||
| ENC001588 |  |
0.591 | D0XN8C |  |
0.286 | ||