NPs Basic Information
|
Name |
(4S)-4-hydroxy-3,4-dihydronaphthalen-1(2H)-one
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CCC(O)c2ccccc21
|
|
| InChI |
InChI=1S/C10H10O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2/t9-/m0/s1
|
|
| InChIKey |
BGPJTIXJFAGUIF-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: | 162.19 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.491 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.104 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.733 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.887 | Plasma Protein Binding (PPB): | 33.59% |
| Volume Distribution (VD): | 0.693 | Fu: | 61.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.272 | CYP1A2-substrate: | 0.764 |
| CYP2C19-inhibitor: | 0.164 | CYP2C19-substrate: | 0.295 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.822 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.399 |
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ADMET: Excretion
| Clearance (CL): | 7.228 | Half-life (T1/2): | 0.63 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.181 | AMES Toxicity: | 0.422 |
| Rat Oral Acute Toxicity: | 0.405 | Maximum Recommended Daily Dose: | 0.48 |
| Skin Sensitization: | 0.123 | Carcinogencity: | 0.554 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.84 |
| 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 | ||
| ENC006141 |  |
0.591 | D0R8PX |  |
0.364 | ||
| ENC004791 |  |
0.556 | D06OMW |  |
0.358 | ||
| ENC005720 |  |
0.556 | D05IHU |  |
0.339 | ||
| ENC002432 |  |
0.556 | D0U7GK |  |
0.338 | ||
| ENC002252 |  |
0.556 | D03GET |  |
0.321 | ||
| ENC002027 |  |
0.556 | D04QZD |  |
0.313 | ||
| ENC005395 |  |
0.556 | D06BYV |  |
0.304 | ||
| ENC002649 |  |
0.556 | D07HBX |  |
0.298 | ||
| ENC005241 |  |
0.556 | D0UM7O |  |
0.295 | ||
| ENC006050 |  |
0.556 | D0Z9NZ |  |
0.295 | ||