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Name |
(2R*,4R*)-3,4-dihydro-5-methoxy-2-methyl-1(2H)-benzopyran-4-ol
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Molecular Formula | C10H12O2 | |
IUPAC Name* |
2-methyl-3,4-dihydro-2H-chromen-4-ol
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SMILES |
CC1CC(O)c2ccccc2O1
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InChI |
InChI=1S/C10H12O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7,9,11H,6H2,1H3/t7-,9-/m0/s1
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InChIKey |
DWBIZQGILMWHRS-CBAPKCEASA-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: | 164.2 | ALogp: | 1.9 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 12 | QED Weighted: | 0.638 |
Caco-2 Permeability: | -4.473 | MDCK Permeability: | 0.00001900 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.008 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.139 |
Blood-Brain-Barrier Penetration (BBB): | 0.89 | Plasma Protein Binding (PPB): | 62.11% |
Volume Distribution (VD): | 1.388 | Fu: | 27.11% |
CYP1A2-inhibitor: | 0.404 | CYP1A2-substrate: | 0.78 |
CYP2C19-inhibitor: | 0.166 | CYP2C19-substrate: | 0.64 |
CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.78 |
CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.867 |
CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.45 |
Clearance (CL): | 10.748 | Half-life (T1/2): | 0.578 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.129 |
Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.086 |
Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.835 |
Skin Sensitization: | 0.14 | Carcinogencity: | 0.711 |
Eye Corrosion: | 0.013 | Eye Irritation: | 0.755 |
Respiratory Toxicity: | 0.058 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004795 | 0.556 | D0H0HJ | 0.319 | ||||
ENC003459 | 0.556 | D0M2MC | 0.309 | ||||
ENC004394 | 0.521 | D0T6SU | 0.298 | ||||
ENC003969 | 0.521 | D00JRA | 0.296 | ||||
ENC005841 | 0.521 | D0R8PX | 0.293 | ||||
ENC005842 | 0.521 | D06OMW | 0.286 | ||||
ENC004792 | 0.478 | D04QZD | 0.275 | ||||
ENC001319 | 0.447 | D07HBX | 0.271 | ||||
ENC002689 | 0.431 | D0D5GG | 0.268 | ||||
ENC005240 | 0.431 | D05OIS | 0.267 |