NPs Basic Information
|
Name |
2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one
|
| Molecular Formula | C9H14O2 | |
| IUPAC Name* |
2,2-dimethyl-1-oxaspiro[2.5]octan-4-one
|
|
| SMILES |
CC1(C2(O1)CCCCC2=O)C
|
|
| InChI |
InChI=1S/C9H14O2/c1-8(2)9(11-8)6-4-3-5-7(9)10/h3-6H2,1-2H3
|
|
| InChIKey |
KHMIGEOLXGGVMM-UHFFFAOYSA-N
|
|
| Synonyms |
2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one; 50786-09-9; 2-Isopropylidenecyclohexanone oxide; 1-Oxaspiro[2.5]octan-4-one, 2,2-dimethyl-; 2,2-Dimethyl-1-oxaspiro[2.5]octan-4-one #
|
|
| CAS | NA | |
| PubChem CID | 586890 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 154.21 | ALogp: | 0.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.501 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.55 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.028 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 63.57% |
| Volume Distribution (VD): | 1.443 | Fu: | 45.52% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.861 |
| CYP2C19-inhibitor: | 0.103 | CYP2C19-substrate: | 0.919 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.213 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.439 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.557 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.776 | Half-life (T1/2): | 0.869 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.825 | AMES Toxicity: | 0.894 |
| Rat Oral Acute Toxicity: | 0.482 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.088 | Carcinogencity: | 0.946 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.251 |
| Respiratory Toxicity: | 0.606 |
——————————————————————————————————————————
*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 | ||
| ENC001047 |  |
0.500 | D0H1QY |  |
0.318 | ||
| ENC005521 |  |
0.318 | D0UM7O |  |
0.298 | ||
| ENC005710 |  |
0.306 | D00ETS |  |
0.250 | ||
| ENC002337 |  |
0.304 | D00HWO |  |
0.230 | ||
| ENC005088 |  |
0.302 | D0K0EK |  |
0.222 | ||
| ENC000450 |  |
0.289 | D0D2VS |  |
0.216 | ||
| ENC000328 |  |
0.289 | D0A2AJ |  |
0.215 | ||
| ENC000481 |  |
0.289 | D0C7JF |  |
0.213 | ||
| ENC001742 |  |
0.286 | D0Z8AA |  |
0.206 | ||
| ENC005519 |  |
0.283 | D06XMU |  |
0.205 | ||