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Name |
2,3-dihydro-5-hydroxy-2-methyl-4H-chromen-4-one
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Molecular Formula | C10H10O3 | |
IUPAC Name* |
5-hydroxy-2-methyl-2,3-dihydrochromen-4-one
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SMILES |
CC1CC(=O)c2c(O)cccc2O1
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InChI |
InChI=1S/C10H10O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,11H,5H2,1H3
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InChIKey |
WHEIRCBYUYIIMR-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: | 178.19 | ALogp: | 1.7 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 13 | QED Weighted: | 0.663 |
Caco-2 Permeability: | -4.586 | MDCK Permeability: | 0.00002830 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.013 |
Blood-Brain-Barrier Penetration (BBB): | 0.887 | Plasma Protein Binding (PPB): | 82.71% |
Volume Distribution (VD): | 0.626 | Fu: | 15.24% |
CYP1A2-inhibitor: | 0.895 | CYP1A2-substrate: | 0.496 |
CYP2C19-inhibitor: | 0.549 | CYP2C19-substrate: | 0.445 |
CYP2C9-inhibitor: | 0.242 | CYP2C9-substrate: | 0.88 |
CYP2D6-inhibitor: | 0.801 | CYP2D6-substrate: | 0.827 |
CYP3A4-inhibitor: | 0.18 | CYP3A4-substrate: | 0.211 |
Clearance (CL): | 13.227 | Half-life (T1/2): | 0.504 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.102 |
Drug-inuced Liver Injury (DILI): | 0.832 | AMES Toxicity: | 0.53 |
Rat Oral Acute Toxicity: | 0.514 | Maximum Recommended Daily Dose: | 0.074 |
Skin Sensitization: | 0.278 | Carcinogencity: | 0.911 |
Eye Corrosion: | 0.09 | Eye Irritation: | 0.969 |
Respiratory Toxicity: | 0.566 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002975 | 1.000 | D07MGA | 0.347 | ||||
ENC002342 | 0.667 | D07HBX | 0.260 | ||||
ENC000584 | 0.636 | D0H6QU | 0.257 | ||||
ENC002082 | 0.636 | D06BYV | 0.250 | ||||
ENC000856 | 0.636 | D0L1WV | 0.250 | ||||
ENC002796 | 0.574 | D04JHN | 0.247 | ||||
ENC004792 | 0.556 | D0E9CD | 0.245 | ||||
ENC004794 | 0.542 | D02NSF | 0.241 | ||||
ENC005718 | 0.510 | D0Q5MQ | 0.239 | ||||
ENC003459 | 0.500 | D0D5GG | 0.237 |