NPs Basic Information
|
Name |
6-Oxododecanedioic acid
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
6-oxododecanedioic acid
|
|
| SMILES |
C(CCC(=O)CCCCC(=O)O)CCC(=O)O
|
|
| InChI |
InChI=1S/C12H20O5/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h1-9H2,(H,14,15)(H,16,17)
|
|
| InChIKey |
KYEKIBGSYFYOIE-UHFFFAOYSA-N
|
|
| Synonyms |
6-Oxododecanedioic acid
|
|
| CAS | NA | |
| PubChem CID | 581087 | |
| 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: | 244.28 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.739 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.23 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.118 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 72.21% |
| Volume Distribution (VD): | 0.316 | Fu: | 22.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.069 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.976 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 2.835 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.145 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.851 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC000075 |  |
0.688 | D0E4WR |  |
0.688 | ||
| ENC000691 |  |
0.479 | D0Z5BC |  |
0.414 | ||
| ENC001913 |  |
0.463 | D09SRR |  |
0.391 | ||
| ENC000270 |  |
0.439 | D06VNK |  |
0.375 | ||
| ENC000088 |  |
0.436 | D0FD0H |  |
0.373 | ||
| ENC000263 |  |
0.434 | D0XN8C |  |
0.329 | ||
| ENC001228 |  |
0.417 | D03ZJE |  |
0.329 | ||
| ENC000102 |  |
0.417 | D0AY9Q |  |
0.313 | ||
| ENC000593 |  |
0.414 | D0I4DQ |  |
0.307 | ||
| ENC000647 |  |
0.411 | D0H2YX |  |
0.303 | ||