NPs Basic Information
|
Name |
(3E)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
|
| Molecular Formula | C12H20 | |
| IUPAC Name* |
(3E)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
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|
| SMILES |
C/C=C/1\CCC2C1(CCCC2)C
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|
| InChI |
InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3/b10-3+
|
|
| InChIKey |
PLNRDADPGQMIIQ-XCVCLJGOSA-N
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|
| Synonyms |
(3E)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene; (1E)-1-Ethylidene-7a-methyloctahydro-1H-indene #; (3e)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahy-dro-1h-indene; 1H-Indene, 1-ethylideneoctahydro-7a-methyl-, (1E,3a.alpha.,7a.beta.)-
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|
| CAS | NA | |
| PubChem CID | 5373026 | |
| 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: | 164.29 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.46 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.469 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.172 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.412 | Plasma Protein Binding (PPB): | 94.16% |
| Volume Distribution (VD): | 2.709 | Fu: | 2.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.739 | CYP1A2-substrate: | 0.846 |
| CYP2C19-inhibitor: | 0.465 | CYP2C19-substrate: | 0.916 |
| CYP2C9-inhibitor: | 0.245 | CYP2C9-substrate: | 0.759 |
| CYP2D6-inhibitor: | 0.191 | CYP2D6-substrate: | 0.835 |
| CYP3A4-inhibitor: | 0.167 | CYP3A4-substrate: | 0.255 |
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ADMET: Excretion
| Clearance (CL): | 10.022 | Half-life (T1/2): | 0.158 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.075 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.409 |
| Skin Sensitization: | 0.518 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.546 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.814 |
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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 | ||
| ENC005521 |  |
0.313 | D0P6VV |  |
0.288 | ||
| ENC001339 |  |
0.304 | D0G8BV |  |
0.256 | ||
| ENC000592 |  |
0.296 | D03DVJ |  |
0.250 | ||
| ENC003255 |  |
0.293 | D07XJM |  |
0.244 | ||
| ENC001341 |  |
0.286 | D0H1QY |  |
0.235 | ||
| ENC002337 |  |
0.279 | D09OBB |  |
0.227 | ||
| ENC000926 |  |
0.274 | D0K0EK |  |
0.224 | ||
| ENC001079 |  |
0.271 | D04DJN |  |
0.224 | ||
| ENC000613 |  |
0.271 | D06XMU |  |
0.224 | ||
| ENC000482 |  |
0.271 | D07QKN |  |
0.222 | ||