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Name |
4,8-dihydroxy-3,4-dihydronaphthalen-1(2H)-one
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Molecular Formula | C10H10O3 | |
IUPAC Name* |
4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CCC(O)c2cccc(O)c21
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InChI |
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2
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InChIKey |
ZXYYTDCENDYKBR-UHFFFAOYSA-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: | 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 |
Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00001390 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.142 |
Human Intestinal Absorption (HIA): | 0.147 | 20% Bioavailability (F20%): | 0.945 |
30% Bioavailability (F30%): | 0.993 |
Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 32.46% |
Volume Distribution (VD): | 0.823 | Fu: | 64.78% |
CYP1A2-inhibitor: | 0.211 | CYP1A2-substrate: | 0.502 |
CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.286 |
CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.818 |
CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.617 |
CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.264 |
Clearance (CL): | 8.312 | Half-life (T1/2): | 0.744 |
hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.132 |
Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.477 |
Rat Oral Acute Toxicity: | 0.366 | Maximum Recommended Daily Dose: | 0.29 |
Skin Sensitization: | 0.435 | Carcinogencity: | 0.392 |
Eye Corrosion: | 0.008 | Eye Irritation: | 0.797 |
Respiratory Toxicity: | 0.263 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D07HBX | 0.286 | ||||||
D0H6QU | 0.274 | ||||||
D0A3ZU | 0.264 | ||||||
D0R8PX | 0.262 | ||||||
D00ZFP | 0.257 | ||||||
D06OMW | 0.254 | ||||||
D0Q5NX | 0.254 | ||||||
D09OQV | 0.250 | ||||||
D01WJL | 0.250 | ||||||
D04QZD | 0.250 |