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Name |
3,4,5-trihydroxy-1-tetralone
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Molecular Formula | C10H10O4 | |
IUPAC Name* |
3,4,5-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CC(O)C(O)c2c(O)cccc21
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InChI |
InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1
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InChIKey |
QOVAQJFUUCNXQE-SCZZXKLOSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 194.19 | ALogp: | 0.4 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.57 |
Caco-2 Permeability: | -4.973 | MDCK Permeability: | 0.00000748 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.335 | 20% Bioavailability (F20%): | 0.117 |
30% Bioavailability (F30%): | 0.967 |
Blood-Brain-Barrier Penetration (BBB): | 0.813 | Plasma Protein Binding (PPB): | 37.79% |
Volume Distribution (VD): | 0.943 | Fu: | 65.29% |
CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.099 |
CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.263 |
CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.855 |
CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.313 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.165 |
Clearance (CL): | 7.363 | Half-life (T1/2): | 0.669 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.061 |
Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.339 |
Rat Oral Acute Toxicity: | 0.558 | Maximum Recommended Daily Dose: | 0.012 |
Skin Sensitization: | 0.139 | Carcinogencity: | 0.121 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.443 |
Respiratory Toxicity: | 0.13 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005843 | 0.652 | D0H6QU | 0.284 | ||||
ENC003267 | 0.652 | D07HBX | 0.275 | ||||
ENC002593 | 0.652 | D05SHK | 0.256 | ||||
ENC004790 | 0.652 | D07MGA | 0.253 | ||||
ENC005067 | 0.652 | D0H1AR | 0.245 | ||||
ENC006140 | 0.583 | D01WJL | 0.241 | ||||
ENC005720 | 0.574 | D0C4YC | 0.241 | ||||
ENC002432 | 0.574 | D0V9EN | 0.237 | ||||
ENC004399 | 0.520 | D03GET | 0.233 | ||||
ENC004398 | 0.520 | D00IUG | 0.231 |