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Name |
Formyl indanone
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Molecular Formula | C10H8O2 | |
IUPAC Name* |
2-oxo-1,3-dihydroindene-1-carbaldehyde
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|
SMILES |
O=CC1C(=O)Cc2ccccc21
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|
InChI |
InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2
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|
InChIKey |
TTZVRMUMCHLXAS-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: | 160.17 | ALogp: | 1.1 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 34.1 | Aromatic Rings: | 2 |
Heavy Atoms: | 12 | QED Weighted: | 0.461 |
Caco-2 Permeability: | -4.461 | MDCK Permeability: | 0.00003650 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.216 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.001 |
Blood-Brain-Barrier Penetration (BBB): | 0.833 | Plasma Protein Binding (PPB): | 53.42% |
Volume Distribution (VD): | 1.234 | Fu: | 57.72% |
CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.766 |
CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.878 |
CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.835 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.334 |
CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.671 |
Clearance (CL): | 7.407 | Half-life (T1/2): | 0.817 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.103 |
Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.219 |
Rat Oral Acute Toxicity: | 0.28 | Maximum Recommended Daily Dose: | 0.034 |
Skin Sensitization: | 0.832 | Carcinogencity: | 0.158 |
Eye Corrosion: | 0.107 | Eye Irritation: | 0.359 |
Respiratory Toxicity: | 0.548 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000681 | 0.432 | D06OMW | 0.333 | ||||
ENC001031 | 0.413 | D06BYV | 0.327 | ||||
ENC006142 | 0.388 | D05IHU | 0.317 | ||||
ENC000038 | 0.375 | D06DLI | 0.315 | ||||
ENC001319 | 0.360 | D0DV3O | 0.304 | ||||
ENC000917 | 0.348 | D03GET | 0.296 | ||||
ENC000166 | 0.341 | D04QZD | 0.294 | ||||
ENC004792 | 0.333 | D0QL3P | 0.294 | ||||
ENC000953 | 0.328 | D08EOD | 0.293 | ||||
ENC000345 | 0.326 | D0R8PX | 0.293 |