NPs Basic Information
|
Name |
Dimethyl icosanedioate
|
| Molecular Formula | C22H42O4 | |
| IUPAC Name* |
dimethyl icosanedioate
|
|
| SMILES |
COC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3
|
|
| InChIKey |
PODMJVMUYCFFMK-UHFFFAOYSA-N
|
|
| Synonyms |
Dimethyl icosanedioate; 42235-38-1; Eicosanedioic Acid Dimethyl Ester; Icosanedioic Acid Dimethyl Ester; Dimethyl Eicosanedioate; Dimethyl icosanedioate #; SCHEMBL495288; Dimethyl eicosanedioate; >95%; DTXSID10340707; Eicosanebioic acid, dimethyl ester; MFCD00059302; ZINC15149612; BS-23540; CS-0197223; E0330; FT-0756671; D90485; A924032
|
|
| CAS | 42235-38-1 | |
| PubChem CID | 566668 | |
| 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: | 370.6 | ALogp: | 8.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.197 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.916 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.127 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.234 | Plasma Protein Binding (PPB): | 96.12% |
| Volume Distribution (VD): | 1.035 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.291 | CYP1A2-substrate: | 0.19 |
| CYP2C19-inhibitor: | 0.356 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.209 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.047 |
| CYP3A4-inhibitor: | 0.554 | CYP3A4-substrate: | 0.057 |
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ADMET: Excretion
| Clearance (CL): | 5.247 | Half-life (T1/2): | 0.368 |
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ADMET: Toxicity
| hERG Blockers: | 0.241 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.51 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.919 | Eye Irritation: | 0.726 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC000474 |  |
0.795 | D00AOJ |  |
0.533 | ||
| ENC000497 |  |
0.756 | D07ILQ |  |
0.489 | ||
| ENC000464 |  |
0.738 | D00FGR |  |
0.447 | ||
| ENC000280 |  |
0.718 | D00MLW |  |
0.423 | ||
| ENC000724 |  |
0.689 | D00STJ |  |
0.414 | ||
| ENC000496 |  |
0.679 | D0Z5SM |  |
0.407 | ||
| ENC001181 |  |
0.675 | D0O1PH |  |
0.373 | ||
| ENC000357 |  |
0.651 | D05ATI |  |
0.344 | ||
| ENC000553 |  |
0.646 | D0Z1QC |  |
0.341 | ||
| ENC000271 |  |
0.641 | D0T9TJ |  |
0.323 | ||