NPs Basic Information
|
Name |
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetate
|
| Molecular Formula | C12H20O2 | |
| IUPAC Name* |
[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
|
|
| SMILES |
CC(=O)O[C@H]1C[C@H]2CCC1(C2(C)C)C
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|
| InChI |
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1
|
|
| InChIKey |
KGEKLUUHTZCSIP-WFCWDVHWSA-N
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|
| Synonyms |
(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetate; BORNYL ACETATE; 1933778-60-9; ( )-Bornyl acetate; starbld0000656; B0526
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|
| CAS | NA | |
| PubChem CID | 44630108 | |
| 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: | 196.29 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.599 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0.451 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.181 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 84.01% |
| Volume Distribution (VD): | 1.183 | Fu: | 33.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.129 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.481 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.531 |
| CYP3A4-inhibitor: | 0.158 | CYP3A4-substrate: | 0.253 |
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ADMET: Excretion
| Clearance (CL): | 5.101 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.607 |
| Skin Sensitization: | 0.779 | Carcinogencity: | 0.199 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.839 |
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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 | ||
| ENC004129 |  |
0.411 | D0V8HA |  |
0.380 | ||
| ENC004001 |  |
0.386 | D0H1QY |  |
0.375 | ||
| ENC003277 |  |
0.382 | D0R7WU |  |
0.268 | ||
| ENC001814 |  |
0.375 | D0I2SD |  |
0.265 | ||
| ENC006152 |  |
0.371 | D09NNA |  |
0.253 | ||
| ENC001166 |  |
0.370 | D0R2KY |  |
0.250 | ||
| ENC003152 |  |
0.364 | D04GJN |  |
0.250 | ||
| ENC005756 |  |
0.347 | D0X7XG |  |
0.248 | ||
| ENC000481 |  |
0.347 | D0V2JK |  |
0.247 | ||
| ENC000578 |  |
0.345 | D00VZZ |  |
0.247 | ||