NPs Basic Information
|
Name |
1,8-Cineolea
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
|
|
| SMILES |
CC12CCC(CC1)C(C)(C)O2
|
|
| InChI |
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
|
|
| InChIKey |
WEEGYLXZBRQIMU-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 154.25 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 11 | QED Weighted: | 0.518 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.414 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.853 | Plasma Protein Binding (PPB): | 90.09% |
| Volume Distribution (VD): | 2.434 | Fu: | 16.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.569 |
| CYP2C19-inhibitor: | 0.235 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.804 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.549 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 8.066 | Half-life (T1/2): | 0.352 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.448 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.199 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.722 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.182 |
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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 | ||
 |
D0H1QY |  |
0.372 | ||||
|
D0V8HA |  |
0.319 | ||||
|
D07QKN |  |
0.292 | ||||
|
D0U3GL |  |
0.264 | ||||
|
D0Q6NZ |  |
0.231 | ||||
|
D0Z1XD |  |
0.230 | ||||
|
D08QKJ |  |
0.225 | ||||
|
D00VZZ |  |
0.221 | ||||
|
D04DJN |  |
0.219 | ||||
|
D0L2LS |  |
0.218 | ||||