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Name |
4-hydroxyphenethyl-2′-(S)-hydroxypropanoate
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Molecular Formula | C11H14O4 | |
IUPAC Name* |
2-(4-hydroxyphenyl)ethyl2-hydroxypropanoate
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SMILES |
CC(O)C(=O)OCCc1ccc(O)cc1
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InChI |
InChI=1S/C11H14O4/c1-8(12)11(14)15-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3/t8-/m0/s1
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InChIKey |
MEIJOIQTTNXSGK-QMMMGPOBSA-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: | 210.23 | ALogp: | 0.9 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.734 |
Caco-2 Permeability: | -4.366 | MDCK Permeability: | 0.00001650 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.298 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.034 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 52.34% |
Volume Distribution (VD): | 1.013 | Fu: | 51.03% |
CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.557 |
CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.635 |
CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.809 |
CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.647 |
CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.258 |
Clearance (CL): | 5.566 | Half-life (T1/2): | 0.908 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.256 |
Drug-inuced Liver Injury (DILI): | 0.243 | AMES Toxicity: | 0.103 |
Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.094 |
Skin Sensitization: | 0.797 | Carcinogencity: | 0.206 |
Eye Corrosion: | 0.223 | Eye Irritation: | 0.982 |
Respiratory Toxicity: | 0.042 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D01CRB | 0.490 | ||||||
D0B3QM | 0.472 | ||||||
D0W1RY | 0.469 | ||||||
D0U5QK | 0.392 | ||||||
D00LFB | 0.389 | ||||||
D03UOT | 0.370 | ||||||
D02WAB | 0.368 | ||||||
D0I2MK | 0.362 | ||||||
D03XTC | 0.356 | ||||||
D0J7RK | 0.355 |