NPs Basic Information
|
Name |
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one
|
| Molecular Formula | C13H20O2 | |
| IUPAC Name* |
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
|
|
| SMILES |
CC1(CCCC2(C1C(=O)C3(C2O3)C)C)C
|
|
| InChI |
InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3
|
|
| InChIKey |
ZXSSUMLXDZDERL-UHFFFAOYSA-N
|
|
| Synonyms |
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one; 1b,5,5,6a-Tetramethyloctahydro-6H-indeno[1,2-b]oxiren-6-one #
|
|
| CAS | NA | |
| PubChem CID | 534400 | |
| 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: | 208.3 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.571 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.216 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.069 |
| 30% Bioavailability (F30%): | 0.799 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.689 | Plasma Protein Binding (PPB): | 75.54% |
| Volume Distribution (VD): | 1.796 | Fu: | 44.03% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.919 |
| CYP2C9-inhibitor: | 0.234 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.585 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.368 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.137 | Half-life (T1/2): | 0.213 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.473 | AMES Toxicity: | 0.64 |
| Rat Oral Acute Toxicity: | 0.778 | Maximum Recommended Daily Dose: | 0.254 |
| Skin Sensitization: | 0.282 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.812 | Eye Irritation: | 0.922 |
| Respiratory Toxicity: | 0.977 |
——————————————————————————————————————————
*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 | ||
| ENC001452 |  |
0.459 | D0H1QY |  |
0.302 | ||
| ENC001075 |  |
0.403 | D0U3GL |  |
0.263 | ||
| ENC002923 |  |
0.403 | D0V8HA |  |
0.241 | ||
| ENC002543 |  |
0.373 | D0Q6NZ |  |
0.233 | ||
| ENC003118 |  |
0.373 | D0Z1XD |  |
0.232 | ||
| ENC001350 |  |
0.371 | D0L2LS |  |
0.221 | ||
| ENC000704 |  |
0.365 | D06IIB |  |
0.216 | ||
| ENC002466 |  |
0.365 | D0Y2YP |  |
0.216 | ||
| ENC003350 |  |
0.364 | D0S3WH |  |
0.215 | ||
| ENC002262 |  |
0.361 | D0I2SD |  |
0.213 | ||