NPs Basic Information
|
Name |
2-Hexylidene-3-methyl succinic acid 4-methyl ester
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
2-(1-methoxy-1-oxopropan-2-yl)oct-2-enoic acid
|
|
| SMILES |
CCCCCC=C(C(C)C(=O)OC)C(=O)O
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|
| InChI |
InChI=1S/C12H20O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h8-9H,4-7H2,1-3H3,(H,13,14)
|
|
| InChIKey |
VLKIBLGHVSBSQN-UHFFFAOYSA-N
|
|
| Synonyms |
2-hexylidene-3-methyl succinic acid 4-methyl ester
|
|
| CAS | NA | |
| PubChem CID | 73815902 | |
| 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: | 228.28 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.413 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.729 | MDCK Permeability: | 0.00044334 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.134 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.991 | Plasma Protein Binding (PPB): | 37.29% |
| Volume Distribution (VD): | 0.418 | Fu: | 61.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.544 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.486 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 8.362 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.131 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.573 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.904 | Eye Irritation: | 0.953 |
| Respiratory Toxicity: | 0.097 |
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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 | ||
| ENC005324 |  |
0.723 | D02GIU |  |
0.296 | ||
| ENC004866 |  |
0.723 | D0AY9Q |  |
0.273 | ||
| ENC001885 |  |
0.723 | D0ZI4H |  |
0.260 | ||
| ENC005933 |  |
0.648 | D0Y3KG |  |
0.259 | ||
| ENC005934 |  |
0.623 | D01QLH |  |
0.255 | ||
| ENC003534 |  |
0.508 | D05PLH |  |
0.254 | ||
| ENC004920 |  |
0.473 | D0H2YX |  |
0.250 | ||
| ENC000833 |  |
0.392 | D0U5CE |  |
0.241 | ||
| ENC000726 |  |
0.392 | D03LGG |  |
0.241 | ||
| ENC000235 |  |
0.375 | D0I5HV |  |
0.240 | ||