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Name |
L-Proline, N-valeryl-, undecyl ester
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Molecular Formula | C21H39NO3 | |
IUPAC Name* |
undecyl 1-pentanoylpyrrolidine-2-carboxylate
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SMILES |
CCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCCC
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InChI |
InChI=1S/C21H39NO3/c1-3-5-7-8-9-10-11-12-13-18-25-21(24)19-15-14-17-22(19)20(23)16-6-4-2/h19H,3-18H2,1-2H3
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InChIKey |
WTLIOQGFDJGZKG-UHFFFAOYSA-N
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Synonyms |
L-Proline, N-valeryl-, undecyl ester
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CAS | NA | |
PubChem CID | 91695469 | |
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: | 353.5 | ALogp: | 6.6 |
HBD: | 0 | HBA: | 3 |
Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 46.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 25 | QED Weighted: | 0.305 |
Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00002130 |
Pgp-inhibitor: | 0.229 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.999 |
30% Bioavailability (F30%): | 0.999 |
Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 96.02% |
Volume Distribution (VD): | 0.757 | Fu: | 3.31% |
CYP1A2-inhibitor: | 0.266 | CYP1A2-substrate: | 0.299 |
CYP2C19-inhibitor: | 0.54 | CYP2C19-substrate: | 0.195 |
CYP2C9-inhibitor: | 0.436 | CYP2C9-substrate: | 0.883 |
CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.082 |
CYP3A4-inhibitor: | 0.787 | CYP3A4-substrate: | 0.093 |
Clearance (CL): | 6.289 | Half-life (T1/2): | 0.124 |
hERG Blockers: | 0.408 | Human Hepatotoxicity (H-HT): | 0.5 |
Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.002 |
Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.05 |
Skin Sensitization: | 0.947 | Carcinogencity: | 0.042 |
Eye Corrosion: | 0.017 | Eye Irritation: | 0.083 |
Respiratory Toxicity: | 0.074 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003070 | 0.888 | D05ATI | 0.439 | ||||
ENC001803 | 0.616 | D0Z5SM | 0.437 | ||||
ENC001234 | 0.560 | D07ILQ | 0.394 | ||||
ENC000601 | 0.510 | D00MLW | 0.384 | ||||
ENC000494 | 0.507 | D0O1PH | 0.370 | ||||
ENC000742 | 0.507 | D03ZJE | 0.368 | ||||
ENC001257 | 0.506 | D0XN8C | 0.354 | ||||
ENC001218 | 0.505 | D00FGR | 0.352 | ||||
ENC000424 | 0.488 | D0AY9Q | 0.345 | ||||
ENC001236 | 0.488 | D0T9TJ | 0.341 |