NPs Basic Information
|
Name |
Decahydro-8a-ethyl-1,1,4a,6-tetramethylnaphthalene
|
| Molecular Formula | C16H30 | |
| IUPAC Name* |
8a-ethyl-3,4a,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
|
|
| SMILES |
CCC12CCC(CC1(CCCC2(C)C)C)C
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|
| InChI |
InChI=1S/C16H30/c1-6-16-11-8-13(2)12-15(16,5)10-7-9-14(16,3)4/h13H,6-12H2,1-5H3
|
|
| InChIKey |
CLRULWBJJWDXOA-UHFFFAOYSA-N
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|
| Synonyms |
Decahydro-8a-ethyl-1,1,4a,6-tetramethylnaphthalene; 8a-Ethyl-1,1,4a,6-tetramethyldecahydronaphthalene #
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|
| CAS | NA | |
| PubChem CID | 579596 | |
| 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: | 222.41 | ALogp: | 6.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.543 | MDCK Permeability: | 0.00000934 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.08 |
| 30% Bioavailability (F30%): | 0.854 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.405 | Plasma Protein Binding (PPB): | 98.96% |
| Volume Distribution (VD): | 2.499 | Fu: | 2.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.192 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.407 | CYP2C19-substrate: | 0.957 |
| CYP2C9-inhibitor: | 0.282 | CYP2C9-substrate: | 0.79 |
| CYP2D6-inhibitor: | 0.068 | CYP2D6-substrate: | 0.691 |
| CYP3A4-inhibitor: | 0.531 | CYP3A4-substrate: | 0.209 |
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ADMET: Excretion
| Clearance (CL): | 7.755 | Half-life (T1/2): | 0.064 |
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ADMET: Toxicity
| hERG Blockers: | 0.183 | Human Hepatotoxicity (H-HT): | 0.093 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.246 |
| Skin Sensitization: | 0.901 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.937 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.927 |
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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 | ||
| ENC003100 |  |
0.458 | D0H1QY |  |
0.241 | ||
| ENC002262 |  |
0.433 | D0Z1XD |  |
0.238 | ||
| ENC002143 |  |
0.424 | D01JEU |  |
0.234 | ||
| ENC001080 |  |
0.424 | D0I2SD |  |
0.233 | ||
| ENC003049 |  |
0.403 | D0V8HA |  |
0.230 | ||
| ENC001810 |  |
0.403 | D0L2LS |  |
0.227 | ||
| ENC003051 |  |
0.400 | D0SC8F |  |
0.226 | ||
| ENC004216 |  |
0.391 | D0U3GL |  |
0.224 | ||
| ENC002337 |  |
0.359 | D09NNA |  |
0.223 | ||
| ENC002221 |  |
0.344 | D0D2TN |  |
0.221 | ||