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Name |
R-Pyrisulfoxin C
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Molecular Formula | C13H14N2O3S | |
IUPAC Name* |
(4-methoxy-3-methylsulfinyl-6-pyridin-2-ylpyridin-2-yl)methanol
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|
SMILES |
COc1cc(-c2ccccn2)nc(CO)c1S(C)=O
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InChI |
InChI=1S/C13H14N2O3S/c1-18-12-7-10(9-5-3-4-6-14-9)15-11(8-16)13(12)19(2)17/h3-7,16H,8H2,1-2H3/t19-/m1/s1
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|
InChIKey |
CELASDOVWIYNDL-LJQANCHMSA-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: | 278.33 | ALogp: | 1.4 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.3 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.924 |
Caco-2 Permeability: | -4.737 | MDCK Permeability: | 0.00002780 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.914 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.435 | Plasma Protein Binding (PPB): | 72.19% |
Volume Distribution (VD): | 0.771 | Fu: | 20.42% |
CYP1A2-inhibitor: | 0.648 | CYP1A2-substrate: | 0.718 |
CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.819 |
CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.771 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.495 |
CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.533 |
Clearance (CL): | 5.774 | Half-life (T1/2): | 0.861 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.466 |
Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.8 |
Rat Oral Acute Toxicity: | 0.333 | Maximum Recommended Daily Dose: | 0.572 |
Skin Sensitization: | 0.142 | Carcinogencity: | 0.968 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.065 |
Respiratory Toxicity: | 0.959 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001994 | 0.710 | D0L5KU | 0.304 | ||||
ENC001978 | 0.705 | D0KL4J | 0.302 | ||||
ENC003523 | 0.703 | D0E3FD | 0.301 | ||||
ENC004908 | 0.474 | D0T6XX | 0.299 | ||||
ENC001367 | 0.304 | D06YYD | 0.281 | ||||
ENC004659 | 0.301 | D0C6DT | 0.263 | ||||
ENC002427 | 0.286 | D01XNB | 0.263 | ||||
ENC000033 | 0.279 | D0T1LK | 0.259 | ||||
ENC004401 | 0.276 | D06CTE | 0.253 | ||||
ENC004703 | 0.273 | D0E6OC | 0.250 |