NPs Basic Information
|
Name |
(±)-homononactic acid
|
| Molecular Formula | C11H20O4 | |
| IUPAC Name* |
2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoicacid
|
|
| SMILES |
CCC(O)CC1CCC(C(C)C(=O)O)O1
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|
| InChI |
InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)
|
|
| InChIKey |
HTCUURQJNZBKIA-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 216.28 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.737 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.145 | MDCK Permeability: | 0.00134003 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.61 | Plasma Protein Binding (PPB): | 21.03% |
| Volume Distribution (VD): | 0.682 | Fu: | 51.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.556 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.173 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.079 |
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ADMET: Excretion
| Clearance (CL): | 12.697 | Half-life (T1/2): | 0.806 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.407 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.509 | Maximum Recommended Daily Dose: | 0.756 |
| Skin Sensitization: | 0.299 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.076 | Eye Irritation: | 0.779 |
| Respiratory Toxicity: | 0.16 |
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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 | ||
| ENC005742 |  |
0.750 | D08QGD |  |
0.256 | ||
| ENC005744 |  |
0.417 | D0Y3KG |  |
0.222 | ||
| ENC006057 |  |
0.410 | D0Q0EX |  |
0.217 | ||
| ENC006058 |  |
0.410 | D00WUF |  |
0.214 | ||
| ENC004075 |  |
0.338 | D09MPU |  |
0.213 | ||
| ENC000890 |  |
0.308 | D02IIW |  |
0.211 | ||
| ENC000889 |  |
0.308 | D06PSS |  |
0.209 | ||
| ENC003037 |  |
0.300 | D05HXX |  |
0.207 | ||
| ENC000289 |  |
0.295 | D03KYG |  |
0.207 | ||
| ENC001164 |  |
0.292 | D0P2IW |  |
0.205 | ||