NPs Basic Information
|
Name |
9-Isopropyl-1-methyl-2-methylene-5-oxatricyclo[5.4.0.0(3,8)]undecane
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecane
|
|
| SMILES |
CC(C)C1CCC2(C3C1C(C2=C)COC3)C
|
|
| InChI |
InChI=1S/C15H24O/c1-9(2)11-5-6-15(4)10(3)12-7-16-8-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3
|
|
| InChIKey |
KDKRHPHEWUSWKM-UHFFFAOYSA-N
|
|
| Synonyms |
9-Isopropyl-1-methyl-2-methylene-5-oxatricyclo[5.4.0.0(3,8)]undecane
|
|
| CAS | NA | |
| PubChem CID | 562067 | |
| 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: | 220.35 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002810 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.829 | Plasma Protein Binding (PPB): | 81.58% |
| Volume Distribution (VD): | 1.141 | Fu: | 14.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.544 |
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ADMET: Excretion
| Clearance (CL): | 11.733 | Half-life (T1/2): | 0.035 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.631 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.792 |
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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 | ||
| ENC002277 |  |
0.607 | D04CSZ |  |
0.281 | ||
| ENC004835 |  |
0.607 | D0D2VS |  |
0.221 | ||
| ENC001878 |  |
0.607 | D0A2AJ |  |
0.221 | ||
| ENC005456 |  |
0.576 | D0S3WH |  |
0.220 | ||
| ENC000976 |  |
0.574 | D0B4RU |  |
0.213 | ||
| ENC002553 |  |
0.491 | D0K0EK |  |
0.212 | ||
| ENC003488 |  |
0.459 | D0Y7LD |  |
0.210 | ||
| ENC000535 |  |
0.417 | D0U3GL |  |
0.207 | ||
| ENC001140 |  |
0.393 | D0N6FH |  |
0.205 | ||
| ENC003050 |  |
0.391 | D04VIS |  |
0.204 | ||