NPs Basic Information
|
Name |
1,8-Naphthalenedione, 8a-ethylperhydro
|
| Molecular Formula | C12H18O2 | |
| IUPAC Name* |
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
|
|
| SMILES |
CCC12C(CCCC1=O)CCCC2=O
|
|
| InChI |
InChI=1S/C12H18O2/c1-2-12-9(5-3-7-10(12)13)6-4-8-11(12)14/h9H,2-8H2,1H3
|
|
| InChIKey |
DAUXMCKGQDESSY-UHFFFAOYSA-N
|
|
| Synonyms |
1,8-Naphthalenedione, 8a-ethylperhydro; 8a-Ethylhexahydro-1,8(2H,5H)-naphthalenedione #
|
|
| CAS | NA | |
| PubChem CID | 586685 | |
| 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: | 194.27 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.659 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.556 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.364 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.5 | Plasma Protein Binding (PPB): | 56.60% |
| Volume Distribution (VD): | 0.769 | Fu: | 39.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.557 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.961 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.833 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 7.154 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.5 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.425 |
| Rat Oral Acute Toxicity: | 0.145 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.023 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.573 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.859 |
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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 | ||
| ENC001191 |  |
0.310 | D03WAJ |  |
0.271 | ||
| ENC001742 |  |
0.304 | D0M5RF |  |
0.238 | ||
| ENC001331 |  |
0.295 | D0BA9U |  |
0.238 | ||
| ENC002181 |  |
0.269 | D02KIU |  |
0.233 | ||
| ENC002164 |  |
0.269 | D0F2AK |  |
0.233 | ||
| ENC000121 |  |
0.265 | D0C7JF |  |
0.232 | ||
| ENC003872 |  |
0.260 | D00ZFP |  |
0.231 | ||
| ENC001341 |  |
0.259 | D07XJM |  |
0.229 | ||
| ENC001216 |  |
0.255 | D07GRH |  |
0.227 | ||
| ENC003475 |  |
0.254 | D0Q4XQ |  |
0.226 | ||