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Name |
Stachyline F
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Molecular Formula | C13H16O4 | |
IUPAC Name* |
2-[4-(4-hydroxy-3-methylbut-2-enoxy)phenyl]aceticacid
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SMILES |
CC(=CCOc1ccc(CC(=O)O)cc1)CO
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InChI |
InChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6+
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InChIKey |
CKIXZWREVKEBOT-UXBLZVDNSA-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: | 236.27 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 17 | QED Weighted: | 0.743 |
Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00007260 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.759 |
30% Bioavailability (F30%): | 0.411 |
Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 87.80% |
Volume Distribution (VD): | 0.307 | Fu: | 9.36% |
CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.057 |
CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.126 |
CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.866 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.356 |
CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.184 |
Clearance (CL): | 10.464 | Half-life (T1/2): | 0.917 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.271 |
Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.103 |
Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.011 |
Skin Sensitization: | 0.506 | Carcinogencity: | 0.806 |
Eye Corrosion: | 0.014 | Eye Irritation: | 0.814 |
Respiratory Toxicity: | 0.059 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D02AQY | 0.466 | ||||||
D02HXS | 0.460 | ||||||
D01UXC | 0.414 | ||||||
D0C6OQ | 0.375 | ||||||
D0Y7EM | 0.348 | ||||||
D03XTC | 0.346 | ||||||
D0B3QM | 0.333 | ||||||
D01CRB | 0.323 | ||||||
D0KD1U | 0.320 | ||||||
D0VB0U | 0.319 |