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Name |
6,8-dihydroxy-3-methyl-isocoumarin
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Molecular Formula | C10H8O4 | |
IUPAC Name* |
6,8-dihydroxy-3-methylisochromen-1-one
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|
SMILES |
Cc1cc2cc(O)cc(O)c2c(=O)o1
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|
InChI |
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
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|
InChIKey |
OHHKDUWFPNAEHQ-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 192.17 | ALogp: | 1.5 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.67 |
Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00001120 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.992 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.801 |
30% Bioavailability (F30%): | 0.997 |
Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 87.28% |
Volume Distribution (VD): | 0.627 | Fu: | 15.61% |
CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.808 |
CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.063 |
CYP2C9-inhibitor: | 0.291 | CYP2C9-substrate: | 0.93 |
CYP2D6-inhibitor: | 0.451 | CYP2D6-substrate: | 0.609 |
CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.141 |
Clearance (CL): | 9.641 | Half-life (T1/2): | 0.828 |
hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.098 |
Drug-inuced Liver Injury (DILI): | 0.85 | AMES Toxicity: | 0.095 |
Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.796 |
Skin Sensitization: | 0.894 | Carcinogencity: | 0.053 |
Eye Corrosion: | 0.821 | Eye Irritation: | 0.977 |
Respiratory Toxicity: | 0.304 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D04AIT | 0.371 | ||||||
D0K8KX | 0.361 | ||||||
D0FA2O | 0.349 | ||||||
D07MGA | 0.320 | ||||||
D07EXH | 0.319 | ||||||
D06GCK | 0.274 | ||||||
D0G4KG | 0.264 | ||||||
D0Y7PG | 0.260 | ||||||
D02UFG | 0.258 | ||||||
D0M8RC | 0.250 |