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Name |
(4S)-4-hydroxy-3,4-dihydronaphthalen-1(2H)-one
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Molecular Formula | C10H10O2 | |
IUPAC Name* |
4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CCC(O)c2ccccc21
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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
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InChIKey |
BGPJTIXJFAGUIF-VIFPVBQESA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.887 | Plasma Protein Binding (PPB): | 33.59% |
Volume Distribution (VD): | 0.693 | Fu: | 61.81% |
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 |
Clearance (CL): | 7.228 | Half-life (T1/2): | 0.63 |
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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