|
Name |
(+/-)-Preisomide
|
Molecular Formula | C13H21NO5 | |
IUPAC Name* |
methyl 2-[2-[(E)-5-hydroxy-3-methylpent-2-enoyl]oxazinan-6-yl]acetate
|
|
SMILES |
C/C(=C\C(=O)N1CCCC(O1)CC(=O)OC)/CCO
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|
InChI |
InChI=1S/C13H21NO5/c1-10(5-7-15)8-12(16)14-6-3-4-11(19-14)9-13(17)18-2/h8,11,15H,3-7,9H2,1-2H3/b10-8+
|
|
InChIKey |
ZBFYSMAOENJDBB-CSKARUKUSA-N
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|
Synonyms |
(+/-)-preisomide
|
|
CAS | NA | |
PubChem CID | 156582382 | |
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: | 271.31 | ALogp: | 0.8 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.601 |
Caco-2 Permeability: | -4.537 | MDCK Permeability: | 0.00007630 |
Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.043 | 20% Bioavailability (F20%): | 0.016 |
30% Bioavailability (F30%): | 0.828 |
Blood-Brain-Barrier Penetration (BBB): | 0.882 | Plasma Protein Binding (PPB): | 17.79% |
Volume Distribution (VD): | 0.569 | Fu: | 73.05% |
CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.3 |
CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.68 |
CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.368 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.168 |
CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.344 |
Clearance (CL): | 7.595 | Half-life (T1/2): | 0.955 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.822 |
Drug-inuced Liver Injury (DILI): | 0.507 | AMES Toxicity: | 0.978 |
Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.528 |
Skin Sensitization: | 0.921 | Carcinogencity: | 0.883 |
Eye Corrosion: | 0.431 | Eye Irritation: | 0.72 |
Respiratory Toxicity: | 0.047 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006075 | 0.418 | D0OL6O | 0.258 | ||||
ENC005107 | 0.316 | D0I0EG | 0.254 | ||||
ENC005356 | 0.297 | D0T5OX | 0.221 | ||||
ENC001036 | 0.286 | D00SEB | 0.221 | ||||
ENC001581 | 0.280 | D04FBR | 0.209 | ||||
ENC005598 | 0.280 | D03KYG | 0.206 | ||||
ENC004483 | 0.273 | D0X5SJ | 0.206 | ||||
ENC000735 | 0.271 | D07MEH | 0.204 | ||||
ENC001253 | 0.266 | D0ZI4H | 0.202 | ||||
ENC001719 | 0.265 | D03ELL | 0.200 |