NPs Basic Information
|
Name |
(±)-nonactic acid
|
| Molecular Formula | C10H18O4 | |
| IUPAC Name* |
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoicacid
|
|
| SMILES |
CC(O)CC1CCC(C(C)C(=O)O)O1
|
|
| InChI |
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)
|
|
| InChIKey |
IVOODSRSVJPWLY-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 202.25 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.724 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.331 | MDCK Permeability: | 0.00178089 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.696 | Plasma Protein Binding (PPB): | 16.26% |
| Volume Distribution (VD): | 0.657 | Fu: | 58.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.725 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.192 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 10.554 | Half-life (T1/2): | 0.789 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.346 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.323 | Maximum Recommended Daily Dose: | 0.346 |
| Skin Sensitization: | 0.233 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.191 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.048 |
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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 | ||
| ENC005743 |  |
0.750 | D08QGD |  |
0.275 | ||
| ENC006057 |  |
0.407 | D06PSS |  |
0.232 | ||
| ENC006058 |  |
0.407 | D00WUF |  |
0.226 | ||
| ENC000824 |  |
0.333 | D04CSZ |  |
0.222 | ||
| ENC005744 |  |
0.333 | D09MPU |  |
0.220 | ||
| ENC003037 |  |
0.316 | D09PUL |  |
0.220 | ||
| ENC004075 |  |
0.313 | D02IIW |  |
0.219 | ||
| ENC003371 |  |
0.302 | D05HXX |  |
0.218 | ||
| ENC000890 |  |
0.300 | D0I0EG |  |
0.213 | ||
| ENC003129 |  |
0.290 | D01JQJ |  |
0.208 | ||