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Name |
1′-(4-hydroxyphenethoxy)-1″-oxopropan-2″-(S)-yl-2′-(S)-hydroxypropanoate
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Molecular Formula | C14H18O6 | |
IUPAC Name* |
[1-[2-(4-hydroxyphenyl)ethoxy]-1-oxopropan-2-yl]2-hydroxypropanoate
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SMILES |
CC(O)C(=O)OC(C)C(=O)OCCc1ccc(O)cc1
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InChI |
InChI=1S/C14H18O6/c1-9(15)13(17)20-10(2)14(18)19-8-7-11-3-5-12(16)6-4-11/h3-6,9-10,15-16H,7-8H2,1-2H3/t9-,10-/m0/s1
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InChIKey |
QQZBDXHGXQUEBG-UWVGGRQHSA-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: | 282.29 | ALogp: | 0.8 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.762 |
Caco-2 Permeability: | -4.477 | MDCK Permeability: | 0.00001510 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.157 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 39.07% |
Volume Distribution (VD): | 0.895 | Fu: | 68.46% |
CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.252 |
CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.267 |
CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.714 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.612 |
CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.232 |
Clearance (CL): | 5.006 | Half-life (T1/2): | 0.921 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.279 |
Drug-inuced Liver Injury (DILI): | 0.608 | AMES Toxicity: | 0.059 |
Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.051 |
Skin Sensitization: | 0.77 | Carcinogencity: | 0.072 |
Eye Corrosion: | 0.034 | Eye Irritation: | 0.762 |
Respiratory Toxicity: | 0.067 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005814 | 1.000 | D01CRB | 0.391 | ||||
ENC005811 | 0.727 | D0B3QM | 0.379 | ||||
ENC005812 | 0.727 | D0I2MK | 0.372 | ||||
ENC001422 | 0.552 | D0W1RY | 0.371 | ||||
ENC004815 | 0.453 | D03XTC | 0.366 | ||||
ENC005815 | 0.438 | D00LFB | 0.345 | ||||
ENC000870 | 0.429 | D0R1QE | 0.343 | ||||
ENC000350 | 0.414 | D01UXC | 0.342 | ||||
ENC003452 | 0.411 | D03ROX | 0.333 | ||||
ENC002602 | 0.405 | D0A6CQ | 0.333 |