NPs Basic Information
|
Name |
Bicyclo[3.2.1]oct-6-en-3-one
|
| Molecular Formula | C8H10O | |
| IUPAC Name* |
bicyclo[3.2.1]oct-6-en-3-one
|
|
| SMILES |
C1C2CC(=O)CC1C=C2
|
|
| InChI |
InChI=1S/C8H10O/c9-8-4-6-1-2-7(3-6)5-8/h1-2,6-7H,3-5H2
|
|
| InChIKey |
MOIRENACJWWHPJ-UHFFFAOYSA-N
|
|
| Synonyms |
Bicyclo[3.2.1]oct-6-en-3-one; 3721-60-6; SCHEMBL7861857; DTXSID10339474; AKOS004909838; CS-0257572; EN300-6739287
|
|
| CAS | 3721-60-6 | |
| PubChem CID | 556383 | |
| 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: | 122.16 | ALogp: | 1.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 9 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.47 | MDCK Permeability: | 0.00004180 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 22.83% |
| Volume Distribution (VD): | 0.844 | Fu: | 62.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.124 | CYP1A2-substrate: | 0.786 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.528 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.146 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.735 |
| CYP3A4-inhibitor: | 0.418 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 13.638 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.054 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.478 |
| Eye Corrosion: | 0.916 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.322 |
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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 | ||
| ENC000816 |  |
0.289 | D0H1QY |  |
0.170 | ||
| ENC001860 |  |
0.242 | D03CNS |  |
0.165 | ||
| ENC005380 |  |
0.222 | D0B4TN |  |
0.160 | ||
| ENC002165 |  |
0.217 | D0Z9QR |  |
0.153 | ||
| ENC002637 |  |
0.217 | D07GRH |  |
0.153 | ||
| ENC005373 |  |
0.216 | D0Z8AA |  |
0.152 | ||
| ENC002189 |  |
0.216 | D0H0HJ |  |
0.149 | ||
| ENC002314 |  |
0.213 | D0Z8EX |  |
0.148 | ||
| ENC001433 |  |
0.208 | D0Q5MQ |  |
0.147 | ||
| ENC003241 |  |
0.207 | D0A4IJ |  |
0.147 | ||