NPs Basic Information
|
Name |
(4S)-4,6-dihydroxy-3,4-dihydronaphthalen-1(2H)-one
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
4,6-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CCC(O)c2cc(O)ccc21
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|
| InChI |
InChI=1S/C10H10O3/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-2,5,10-11,13H,3-4H2/t10-/m0/s1
|
|
| InChIKey |
DWMRWSWCNQMDNP-JTQLQIEISA-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: | 178.19 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.558 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.444 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.673 | Plasma Protein Binding (PPB): | 36.73% |
| Volume Distribution (VD): | 1.115 | Fu: | 65.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.295 | CYP1A2-substrate: | 0.459 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.106 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.824 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.791 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 11.736 | Half-life (T1/2): | 0.759 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.348 |
| Rat Oral Acute Toxicity: | 0.304 | Maximum Recommended Daily Dose: | 0.839 |
| Skin Sensitization: | 0.571 | Carcinogencity: | 0.385 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.679 |
| Respiratory Toxicity: | 0.324 |
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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 | ||
| ENC006142 |  |
0.591 | D00ZFP |  |
0.329 | ||
| ENC006140 |  |
0.574 | D08QMX |  |
0.310 | ||
| ENC004791 |  |
0.565 | D0Z1FX |  |
0.301 | ||
| ENC005241 |  |
0.565 | D03DXN |  |
0.288 | ||
| ENC002252 |  |
0.565 | D06NXY |  |
0.273 | ||
| ENC005395 |  |
0.565 | D0R6BI |  |
0.267 | ||
| ENC005720 |  |
0.565 | D03UOT |  |
0.261 | ||
| ENC002649 |  |
0.565 | D0P6VV |  |
0.261 | ||
| ENC002027 |  |
0.565 | D0S2BV |  |
0.258 | ||
| ENC002432 |  |
0.565 | D0C4YC |  |
0.250 | ||