NPs Basic Information
|
Name |
Occidol
|
| Molecular Formula | C15H22O | |
| IUPAC Name* |
2-(5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-ol
|
|
| SMILES |
CC1=C2CCC(CC2=C(C=C1)C)C(C)(C)O
|
|
| InChI |
InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3
|
|
| InChIKey |
AFBBWQXTLZVDEE-UHFFFAOYSA-N
|
|
| Synonyms |
Occidol; Q67880033
|
|
| CAS | NA | |
| PubChem CID | 11020369 | |
| 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: | 218.33 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.416 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.099 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.915 |
| 30% Bioavailability (F30%): | 0.867 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 93.53% |
| Volume Distribution (VD): | 1.72 | Fu: | 5.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.276 | CYP1A2-substrate: | 0.869 |
| CYP2C19-inhibitor: | 0.269 | CYP2C19-substrate: | 0.901 |
| CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.871 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.898 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.425 |
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ADMET: Excretion
| Clearance (CL): | 7.811 | Half-life (T1/2): | 0.24 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.116 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.152 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC000907 |  |
0.646 | D07QKN |  |
0.271 | ||
| ENC000511 |  |
0.412 | D05VIX |  |
0.264 | ||
| ENC002195 |  |
0.375 | D0Y4DY |  |
0.260 | ||
| ENC001830 |  |
0.365 | D0WO8W |  |
0.257 | ||
| ENC000342 |  |
0.353 | D00IUG |  |
0.247 | ||
| ENC001013 |  |
0.344 | D09RHQ |  |
0.238 | ||
| ENC002325 |  |
0.344 | D09EBS |  |
0.237 | ||
| ENC003840 |  |
0.317 | D03GCJ |  |
0.232 | ||
| ENC002309 |  |
0.306 | D0A0FL |  |
0.229 | ||
| ENC002420 |  |
0.303 | D09QUQ |  |
0.229 | ||