NPs Basic Information
|
Name |
9-ethyl-l,7-dioxaspiro[5.5]undecan-4-ol
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
9-ethyl-1,7-dioxaspiro[5.5]undecan-4-ol
|
|
| SMILES |
CCC1CCC2(CC(O)CCO2)OC1
|
|
| InChI |
InChI=1S/C11H20O3/c1-2-9-3-5-11(14-8-9)7-10(12)4-6-13-11/h9-10,12H,2-8H2,1H3/t9-,10+,11+/m1/s1
|
|
| InChIKey |
OIGYLLOBLWMYOY-VWYCJHECSA-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: | 200.28 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.467 | MDCK Permeability: | 0.00004130 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.438 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.82 | Plasma Protein Binding (PPB): | 29.34% |
| Volume Distribution (VD): | 1.977 | Fu: | 57.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.318 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.486 |
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ADMET: Excretion
| Clearance (CL): | 15.061 | Half-life (T1/2): | 0.552 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.235 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.591 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.678 |
| Eye Corrosion: | 0.197 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.089 |
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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 | ||
| ENC000928 |  |
0.574 | D00ZTD |  |
0.200 | ||
| ENC000927 |  |
0.574 | D0K0EK |  |
0.193 | ||
| ENC002495 |  |
0.234 | D0SC8F |  |
0.190 | ||
| ENC002267 |  |
0.232 | D04VIS |  |
0.187 | ||
| ENC005065 |  |
0.229 | D05HXX |  |
0.186 | ||
| ENC005945 |  |
0.227 | D0N6FH |  |
0.185 | ||
| ENC004081 |  |
0.224 | D0M4WA |  |
0.184 | ||
| ENC004080 |  |
0.224 | D03DVJ |  |
0.183 | ||
| ENC003798 |  |
0.224 | D00YWP |  |
0.183 | ||
| ENC001172 |  |
0.221 | D08QMX |  |
0.183 | ||