NPs Basic Information
|
Name |
11,12-Dioxatetracyclo[4.3.1.1(3,10).1(2,5)]dodecane
|
| Molecular Formula | C10H14O2 | |
| IUPAC Name* |
3,7-dioxatetracyclo[6.4.0.02,6.04,9]dodecane
|
|
| SMILES |
C1CC2C3CC4C(O3)C(C1)C2O4
|
|
| InChI |
InChI=1S/C10H14O2/c1-2-5-7-4-8-10(11-7)6(3-1)9(5)12-8/h5-10H,1-4H2
|
|
| InChIKey |
NEXXPWJQUYBYNZ-UHFFFAOYSA-N
|
|
| Synonyms |
11,12-Dioxatetracyclo[4.3.1.1(3,10).1(2,5)]dodecane
|
|
| CAS | NA | |
| PubChem CID | 565033 | |
| 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: | 166.22 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 12 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00006520 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.31 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.726 | Plasma Protein Binding (PPB): | 43.21% |
| Volume Distribution (VD): | 1.844 | Fu: | 41.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.739 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.14 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.651 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.294 |
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ADMET: Excretion
| Clearance (CL): | 19.26 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.261 |
| Drug-inuced Liver Injury (DILI): | 0.397 | AMES Toxicity: | 0.114 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.739 |
| Skin Sensitization: | 0.281 | Carcinogencity: | 0.23 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.41 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC000767 |  |
0.264 | D0N6FH |  |
0.195 | ||
| ENC002040 |  |
0.241 | D02KIE |  |
0.181 | ||
| ENC002735 |  |
0.229 | D0Y5ZA |  |
0.181 | ||
| ENC002243 |  |
0.222 | D04URO |  |
0.169 | ||
| ENC004910 |  |
0.219 | D0S3WH |  |
0.165 | ||
| ENC001198 |  |
0.212 | D00VZZ |  |
0.163 | ||
| ENC001081 |  |
0.211 | D00YWP |  |
0.163 | ||
| ENC003248 |  |
0.203 | D0YS7D |  |
0.161 | ||
| ENC003403 |  |
0.203 | D04CSZ |  |
0.161 | ||
| ENC001867 |  |
0.203 | D0L0MK |  |
0.160 | ||