NPs Basic Information
|
Name |
1,2-Benedicarboxylic acid, bis(2-methylpropyl) ester
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
bis(2-methylpropyl)benzene-1,2-dicarboxylate
|
|
| SMILES |
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
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|
| InChI |
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
|
|
| InChIKey |
MGWAVDBGNNKXQV-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 278.35 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.736 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.425 | MDCK Permeability: | 0.00003400 |
| Pgp-inhibitor: | 0.579 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.799 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 91.90% |
| Volume Distribution (VD): | 1.326 | Fu: | 3.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.306 | CYP1A2-substrate: | 0.196 |
| CYP2C19-inhibitor: | 0.861 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.86 | CYP2C9-substrate: | 0.677 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 11.028 | Half-life (T1/2): | 0.583 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.635 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.037 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC000155 |  |
1.000 | D0S5CU |  |
0.387 | ||
| ENC004744 |  |
0.714 | D05KON |  |
0.347 | ||
| ENC003076 |  |
0.706 | D0GY5Z |  |
0.328 | ||
| ENC000586 |  |
0.703 | D0FN7J |  |
0.312 | ||
| ENC001802 |  |
0.600 | D0U9QU |  |
0.310 | ||
| ENC001801 |  |
0.592 | D05OFX |  |
0.300 | ||
| ENC000154 |  |
0.581 | D0RA5Q |  |
0.299 | ||
| ENC001027 |  |
0.543 | D03QJL |  |
0.299 | ||
| ENC000616 |  |
0.535 | D0G2MH |  |
0.292 | ||
| ENC000300 |  |
0.529 | D0V5ZZ |  |
0.290 | ||