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Name |
3,8-dihydroxy-1-methy1-9H- xanthen-9-one
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Molecular Formula | C14H10O4 | |
IUPAC Name* |
3,8-dihydroxy-1-methylxanthen-9-one
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SMILES |
Cc1cc(O)cc2oc3cccc(O)c3c(=O)c12
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InChI |
InChI=1S/C14H10O4/c1-7-5-8(15)6-11-12(7)14(17)13-9(16)3-2-4-10(13)18-11/h2-6,15-16H,1H3
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InChIKey |
TWJWFIBHMCMKJE-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: | 242.23 | ALogp: | 2.7 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 70.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 18 | QED Weighted: | 0.592 |
Caco-2 Permeability: | -4.86 | MDCK Permeability: | 0.00001010 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.948 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.083 |
30% Bioavailability (F30%): | 0.987 |
Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 95.39% |
Volume Distribution (VD): | 0.595 | Fu: | 6.49% |
CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.847 |
CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.71 | CYP2C9-substrate: | 0.941 |
CYP2D6-inhibitor: | 0.819 | CYP2D6-substrate: | 0.843 |
CYP3A4-inhibitor: | 0.504 | CYP3A4-substrate: | 0.138 |
Clearance (CL): | 3.998 | Half-life (T1/2): | 0.773 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.091 |
Drug-inuced Liver Injury (DILI): | 0.886 | AMES Toxicity: | 0.643 |
Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.887 |
Skin Sensitization: | 0.919 | Carcinogencity: | 0.4 |
Eye Corrosion: | 0.486 | Eye Irritation: | 0.988 |
Respiratory Toxicity: | 0.339 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004887 | 1.000 | D0K8KX | 0.447 | ||||
ENC001574 | 0.672 | D04AIT | 0.421 | ||||
ENC001750 | 0.641 | D07MGA | 0.337 | ||||
ENC005347 | 0.615 | D06GCK | 0.337 | ||||
ENC004823 | 0.571 | D0Z3DY | 0.306 | ||||
ENC004886 | 0.565 | D0H2ZW | 0.291 | ||||
ENC002284 | 0.565 | D02TJS | 0.287 | ||||
ENC002106 | 0.565 | D0Y7PG | 0.284 | ||||
ENC005648 | 0.551 | D0G5UB | 0.279 | ||||
ENC004289 | 0.549 | D0G7IY | 0.272 |