NPs Basic Information
|
Name |
Diethylmalonic acid, monochloride, 4-octyl ester
|
| Molecular Formula | C15H27ClO3 | |
| IUPAC Name* |
octan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
|
|
| SMILES |
CCCCC(CCC)OC(=O)C(CC)(CC)C(=O)Cl
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|
| InChI |
InChI=1S/C15H27ClO3/c1-5-9-11-12(10-6-2)19-14(18)15(7-3,8-4)13(16)17/h12H,5-11H2,1-4H3
|
|
| InChIKey |
UKELGKMNXLMPOB-UHFFFAOYSA-N
|
|
| Synonyms |
Diethylmalonic acid, monochloride, 4-octyl ester
|
|
| CAS | NA | |
| PubChem CID | 91693077 | |
| 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: | 290.82 | ALogp: | 5.5 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.324 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0.785 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.858 | Plasma Protein Binding (PPB): | 96.43% |
| Volume Distribution (VD): | 0.587 | Fu: | 2.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.222 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.729 | CYP2C19-substrate: | 0.942 |
| CYP2C9-inhibitor: | 0.557 | CYP2C9-substrate: | 0.955 |
| CYP2D6-inhibitor: | 0.184 | CYP2D6-substrate: | 0.507 |
| CYP3A4-inhibitor: | 0.522 | CYP3A4-substrate: | 0.27 |
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ADMET: Excretion
| Clearance (CL): | 5.402 | Half-life (T1/2): | 0.429 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.166 | AMES Toxicity: | 0.97 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.244 |
| Skin Sensitization: | 0.273 | Carcinogencity: | 0.705 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.25 |
| Respiratory Toxicity: | 0.89 |
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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 | ||
| ENC001802 |  |
0.398 | D03LGY |  |
0.355 | ||
| ENC000933 |  |
0.392 | D0X4FM |  |
0.316 | ||
| ENC001248 |  |
0.371 | D0Y3KG |  |
0.288 | ||
| ENC001226 |  |
0.359 | D0AY9Q |  |
0.260 | ||
| ENC000628 |  |
0.349 | D00MLW |  |
0.252 | ||
| ENC001128 |  |
0.349 | D05PLH |  |
0.244 | ||
| ENC001780 |  |
0.347 | D0D9NY |  |
0.242 | ||
| ENC003073 |  |
0.346 | D07CNL |  |
0.233 | ||
| ENC000506 |  |
0.345 | D0ZI4H |  |
0.229 | ||
| ENC001174 |  |
0.344 | D0T9TJ |  |
0.223 | ||