NPs Basic Information
|
Name |
3-Methylene-1-oxaspiro[3.5]nonan-2-one
|
| Molecular Formula | C9H12O2 | |
| IUPAC Name* |
3-methylidene-1-oxaspiro[3.5]nonan-2-one
|
|
| SMILES |
C=C1C(=O)OC12CCCCC2
|
|
| InChI |
InChI=1S/C9H12O2/c1-7-8(10)11-9(7)5-3-2-4-6-9/h1-6H2
|
|
| InChIKey |
IEXXWUZSVNFHGM-UHFFFAOYSA-N
|
|
| Synonyms |
135638-62-9; 1-Oxaspiro[3.5]nonan-2-one, 3-methylene-; 3-METHYLIDENE-1-OXASPIRO[3.5]NONAN-2-ONE; 3-Methylene-1-oxaspiro[3.5]nonan-2-one; 1-Oxaspiro[3.5]nonan-2-one,3-methylene-; 3-Methylene-1-oxaspiro[3.5]nonan-2-one #
|
|
| CAS | NA | |
| PubChem CID | 556531 | |
| 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: | 152.19 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.393 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.507 | MDCK Permeability: | 0.00002680 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.715 | Plasma Protein Binding (PPB): | 57.83% |
| Volume Distribution (VD): | 0.826 | Fu: | 50.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.872 | CYP1A2-substrate: | 0.691 |
| CYP2C19-inhibitor: | 0.742 | CYP2C19-substrate: | 0.392 |
| CYP2C9-inhibitor: | 0.297 | CYP2C9-substrate: | 0.663 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.272 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 6.242 | Half-life (T1/2): | 0.372 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.237 | AMES Toxicity: | 0.204 |
| Rat Oral Acute Toxicity: | 0.446 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.496 | Carcinogencity: | 0.634 |
| Eye Corrosion: | 0.771 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.7 |
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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 | ||
| ENC001028 |  |
0.311 | D0CK3G |  |
0.306 | ||
| ENC001341 |  |
0.277 | D0J0ZS |  |
0.306 | ||
| ENC001712 |  |
0.255 | D0D0GV |  |
0.258 | ||
| ENC005597 |  |
0.245 | D0O3FG |  |
0.235 | ||
| ENC000592 |  |
0.241 | D0P1UX |  |
0.225 | ||
| ENC004408 |  |
0.237 | D00HWO |  |
0.224 | ||
| ENC000251 |  |
0.225 | D07GRH |  |
0.217 | ||
| ENC002181 |  |
0.222 | D03WAJ |  |
0.209 | ||
| ENC002164 |  |
0.222 | D0UM7O |  |
0.206 | ||
| ENC000588 |  |
0.220 | D0P6VV |  |
0.206 | ||