NPs Basic Information
|
Name |
9-Oxabicyclo[3.3.1]nonane-2,6-diol
|
| Molecular Formula | C8H14O3 | |
| IUPAC Name* |
9-oxabicyclo[3.3.1]nonane-2,6-diol
|
|
| SMILES |
C1CC2C(CCC(C1O)O2)O
|
|
| InChI |
InChI=1S/C8H14O3/c9-5-1-3-7-6(10)2-4-8(5)11-7/h5-10H,1-4H2
|
|
| InChIKey |
SIZKKURETCQUKI-UHFFFAOYSA-N
|
|
| Synonyms |
9-Oxabicyclo[3.3.1]nonane-2,6-diol; 15458-61-4; 9-Oxabicyclo(3.3.1)nonane-2,6-diol; EINECS 239-478-2; Oprea1_199004; SCHEMBL15103116; DTXSID30935018; 9-oxa-bicyclo[3.3.1]nonane-2,6-diol; EU-0002266; A901511; SR-01000406440; SR-01000406440-1
|
|
| CAS | 15458-61-4 | |
| PubChem CID | 85852 | |
| 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: | 158.19 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00012060 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.553 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.479 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.337 | Plasma Protein Binding (PPB): | 13.99% |
| Volume Distribution (VD): | 1.869 | Fu: | 65.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.594 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.387 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.404 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 9.867 | Half-life (T1/2): | 0.6 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.273 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.261 |
| Rat Oral Acute Toxicity: | 0.176 | Maximum Recommended Daily Dose: | 0.145 |
| Skin Sensitization: | 0.525 | Carcinogencity: | 0.546 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.427 |
| Respiratory Toxicity: | 0.434 |
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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 | ||
| ENC002735 |  |
0.350 | D0Z4EI |  |
0.250 | ||
| ENC005832 |  |
0.313 | D07HZY |  |
0.239 | ||
| ENC000447 |  |
0.283 | D04CSZ |  |
0.224 | ||
| ENC003037 |  |
0.278 | D05HXX |  |
0.220 | ||
| ENC001252 |  |
0.267 | D0N6FH |  |
0.208 | ||
| ENC000885 |  |
0.265 | D08QMX |  |
0.205 | ||
| ENC001298 |  |
0.264 | D0Z1FX |  |
0.200 | ||
| ENC002040 |  |
0.264 | D0MU9L |  |
0.200 | ||
| ENC004602 |  |
0.261 | D03XOC |  |
0.195 | ||
| ENC004599 |  |
0.261 | D07NSU |  |
0.192 | ||