NPs Basic Information
|
Name |
(s)-3-Butyl-7-methoxyphthalide
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
(3S)-3-butyl-7-methoxy-3H-2-benzofuran-1-one
|
|
| SMILES |
CCCC[C@H]1C2=C(C(=CC=C2)OC)C(=O)O1
|
|
| InChI |
InChI=1S/C13H16O3/c1-3-4-7-10-9-6-5-8-11(15-2)12(9)13(14)16-10/h5-6,8,10H,3-4,7H2,1-2H3/t10-/m0/s1
|
|
| InChIKey |
GDMDPSVIWARJGW-JTQLQIEISA-N
|
|
| Synonyms |
(s)-3-butyl-7-methoxyphthalide
|
|
| CAS | NA | |
| PubChem CID | 91163213 | |
| 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: | 220.26 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.596 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0.311 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.28 | Plasma Protein Binding (PPB): | 89.49% |
| Volume Distribution (VD): | 0.7 | Fu: | 7.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.926 | CYP2C19-substrate: | 0.85 |
| CYP2C9-inhibitor: | 0.776 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.118 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.677 | CYP3A4-substrate: | 0.255 |
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ADMET: Excretion
| Clearance (CL): | 9.63 | Half-life (T1/2): | 0.165 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.71 | AMES Toxicity: | 0.563 |
| Rat Oral Acute Toxicity: | 0.209 | Maximum Recommended Daily Dose: | 0.077 |
| Skin Sensitization: | 0.472 | Carcinogencity: | 0.564 |
| Eye Corrosion: | 0.575 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.737 |
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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 | ||
| ENC004144 |  |
0.698 | D08CCE |  |
0.265 | ||
| ENC001451 |  |
0.500 | D07VHR |  |
0.261 | ||
| ENC004821 |  |
0.500 | D06ZPS |  |
0.256 | ||
| ENC005578 |  |
0.500 | D0R9EQ |  |
0.253 | ||
| ENC005942 |  |
0.500 | D09QUQ |  |
0.253 | ||
| ENC005190 |  |
0.459 | D0A0FL |  |
0.253 | ||
| ENC002342 |  |
0.448 | D0L1JW |  |
0.250 | ||
| ENC002458 |  |
0.424 | D0E9CD |  |
0.250 | ||
| ENC002190 |  |
0.400 | D07MGA |  |
0.247 | ||
| ENC001305 |  |
0.387 | D0Q5MQ |  |
0.244 | ||