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Name |
(2R,4R)-3,4-dihydro-5-methoxy-2-methyl-2H-1-benzopyran-4-ol
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Molecular Formula | C11H14O3 | |
IUPAC Name* |
(2R,4R)-4-methoxy-2-methyl-3,4-dihydro-2H-chromen-5-ol
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SMILES |
C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)OC
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InChI |
InChI=1S/C11H14O3/c1-7-6-10(13-2)11-8(12)4-3-5-9(11)14-7/h3-5,7,10,12H,6H2,1-2H3/t7-,10-/m1/s1
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InChIKey |
RSQWUKMYBGIWCC-GMSGAONNSA-N
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Synonyms |
(2R,4R)-3,4-dihydro-5-methoxy-2-methyl-2H-1-benzopyran-4-ol
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CAS | NA | |
PubChem CID | 46832478 | |
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: | 194.23 | ALogp: | 1.8 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.746 |
Caco-2 Permeability: | -4.58 | MDCK Permeability: | 0.00001750 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.787 | Plasma Protein Binding (PPB): | 90.74% |
Volume Distribution (VD): | 1.739 | Fu: | 8.18% |
CYP1A2-inhibitor: | 0.585 | CYP1A2-substrate: | 0.562 |
CYP2C19-inhibitor: | 0.27 | CYP2C19-substrate: | 0.842 |
CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.914 |
CYP2D6-inhibitor: | 0.256 | CYP2D6-substrate: | 0.864 |
CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.39 |
Clearance (CL): | 7.654 | Half-life (T1/2): | 0.64 |
hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.64 |
Drug-inuced Liver Injury (DILI): | 0.885 | AMES Toxicity: | 0.615 |
Rat Oral Acute Toxicity: | 0.548 | Maximum Recommended Daily Dose: | 0.952 |
Skin Sensitization: | 0.474 | Carcinogencity: | 0.444 |
Eye Corrosion: | 0.12 | Eye Irritation: | 0.957 |
Respiratory Toxicity: | 0.842 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005240 | 1.000 | D0E9CD | 0.255 | ||||
ENC004795 | 0.667 | D0Q5MQ | 0.247 | ||||
ENC003459 | 0.667 | D0R9VR | 0.238 | ||||
ENC005842 | 0.592 | D0A3HB | 0.237 | ||||
ENC005841 | 0.592 | D06GIP | 0.236 | ||||
ENC003969 | 0.592 | D07MGA | 0.235 | ||||
ENC004394 | 0.592 | D0S5LH | 0.224 | ||||
ENC004316 | 0.481 | D0L1WV | 0.222 | ||||
ENC005856 | 0.471 | D07HBX | 0.222 | ||||
ENC004093 | 0.469 | D0T6SU | 0.215 |