NPs Basic Information
|
Name |
Nonahexacontanoic acid
|
| Molecular Formula | C69H138O2 | |
| IUPAC Name* |
nonahexacontanoic acid
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
|
|
| InChI |
InChI=1S/C69H138O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69(70)71/h2-68H2,1H3,(H,70,71)
|
|
| InChIKey |
KTUPKHQFSAAMEE-UHFFFAOYSA-N
|
|
| Synonyms |
NONAHEXACONTANOIC ACID; 40710-32-5; SCHEMBL1250108; DTXSID70193695
|
|
| CAS | 40710-32-5 | |
| PubChem CID | 38626 | |
| 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: | 999.8 | ALogp: | 35.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 67 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 71 | QED Weighted: | 0.049 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.069 | MDCK Permeability: | 0.00000001 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.123 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 126.55% |
| Volume Distribution (VD): | 8.423 | Fu: | 0.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.033 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.025 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 1 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0 |
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ADMET: Excretion
| Clearance (CL): | 1.926 | Half-life (T1/2): | 0 |
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ADMET: Toxicity
| hERG Blockers: | 0.885 | Human Hepatotoxicity (H-HT): | 0.001 |
| Drug-inuced Liver Injury (DILI): | 0.363 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.998 | Carcinogencity: | 0.001 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.895 |
| Respiratory Toxicity: | 0.043 |
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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 | ||
| ENC000565 |  |
0.805 | D00AOJ |  |
0.294 | ||
| ENC001153 |  |
0.721 | D06KDP |  |
0.260 | ||
| ENC001249 |  |
0.709 | D00STJ |  |
0.256 | ||
| ENC000559 |  |
0.581 | D01NTX |  |
0.254 | ||
| ENC000541 |  |
0.526 | D0Z1QC |  |
0.238 | ||
| ENC001204 |  |
0.505 | D07ILQ |  |
0.222 | ||
| ENC003062 |  |
0.483 | D0O1PH |  |
0.205 | ||
| ENC000384 |  |
0.471 | D00FGR |  |
0.197 | ||
| ENC000438 |  |
0.456 | D05ZPL |  |
0.184 | ||
| ENC000576 |  |
0.442 | D0Z5SM |  |
0.173 | ||