NPs Basic Information
|
Name |
(4S)-naphthalenone-3,4-dihydro-4-hydroxy-5-methosy
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
4-hydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COc1cccc2c1C(O)CCC2=O
|
|
| InChI |
InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,9,13H,5-6H2,1H3/t9-/m0/s1
|
|
| InChIKey |
NMKVLUGRERNACB-VIFPVBQESA-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: | 192.21 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.742 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.511 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.203 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 31.29% |
| Volume Distribution (VD): | 0.739 | Fu: | 59.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.212 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.204 | CYP2C19-substrate: | 0.824 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.819 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.813 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 7.055 | Half-life (T1/2): | 0.738 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.14 | AMES Toxicity: | 0.443 |
| Rat Oral Acute Toxicity: | 0.352 | Maximum Recommended Daily Dose: | 0.473 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.47 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.444 |
| Respiratory Toxicity: | 0.307 |
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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 | ||
| ENC005720 |  |
0.667 | D00IUG |  |
0.347 | ||
| ENC002432 |  |
0.667 | D0E9CD |  |
0.302 | ||
| ENC002458 |  |
0.660 | D0Q5NX |  |
0.278 | ||
| ENC005719 |  |
0.600 | D03GCJ |  |
0.276 | ||
| ENC002628 |  |
0.529 | D0A3ZU |  |
0.270 | ||
| ENC005713 |  |
0.529 | D08CCE |  |
0.269 | ||
| ENC006142 |  |
0.521 | D07MGA |  |
0.266 | ||
| ENC006050 |  |
0.500 | D0H6QU |  |
0.263 | ||
| ENC004968 |  |
0.473 | D0J4IX |  |
0.263 | ||
| ENC005395 |  |
0.471 | D0U7GK |  |
0.260 | ||