NPs Basic Information
|
Name |
Ethyltetramethylcyclopentadiene
|
| Molecular Formula | C11H18 | |
| IUPAC Name* |
5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
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|
| SMILES |
CCC1C(=C(C(=C1C)C)C)C
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|
| InChI |
InChI=1S/C11H18/c1-6-11-9(4)7(2)8(3)10(11)5/h11H,6H2,1-5H3
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|
| InChIKey |
MXYDFFLUOPTQFI-UHFFFAOYSA-N
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|
| Synonyms |
Ethyltetramethylcyclopentadiene; 57693-77-3; Ethyl-tetramethylcyclopentadiene; 5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene; Ethyl-tetramethylcylopentadiene; DTXSID60342872; ZINC2539433; MFCD00012026; Ethyl-tetramethylcyclopentadiene, 97%; 1,2,3,4-Tetramethyl-5-ethylcyclopentadiene; FT-0719735; 7-HYDROXY-1,3-BENZODIOXOLE-5-CARBOXYLICACID; 5-Ethyl-1,2,3,4-tetramethyl-1,3-cyclopentadiene #
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|
| CAS | 57693-77-3 | |
| PubChem CID | 585272 | |
| 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: | 150.26 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.455 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.944 | Pgp-substrate: | 0.162 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.959 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.264 | Plasma Protein Binding (PPB): | 91.99% |
| Volume Distribution (VD): | 4.946 | Fu: | 10.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.949 |
| CYP2C19-inhibitor: | 0.741 | CYP2C19-substrate: | 0.901 |
| CYP2C9-inhibitor: | 0.583 | CYP2C9-substrate: | 0.176 |
| CYP2D6-inhibitor: | 0.881 | CYP2D6-substrate: | 0.409 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.645 |
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ADMET: Excretion
| Clearance (CL): | 10.807 | Half-life (T1/2): | 0.331 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.138 | Maximum Recommended Daily Dose: | 0.137 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.113 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.844 |
| Respiratory Toxicity: | 0.274 |
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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 | ||
| ENC000909 |  |
0.359 | D0Y4DY |  |
0.185 | ||
| ENC000181 |  |
0.286 | D09EBS |  |
0.179 | ||
| ENC000342 |  |
0.286 | D0L5FY |  |
0.178 | ||
| ENC000477 |  |
0.286 | D0X4RN |  |
0.175 | ||
| ENC001362 |  |
0.261 | D0G7DJ |  |
0.171 | ||
| ENC001374 |  |
0.255 | D0U3IG |  |
0.167 | ||
| ENC001346 |  |
0.250 | D0X0RI |  |
0.167 | ||
| ENC004903 |  |
0.240 | D0B1IP |  |
0.167 | ||
| ENC001026 |  |
0.239 | D0S5CH |  |
0.159 | ||
| ENC004877 |  |
0.236 | D0WN0U |  |
0.159 | ||