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Name |
N-(1-(Hydroxymethyl)-3-methylbutyl)-3-hydroxy-5-oxohexanamide
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Molecular Formula | C12H23NO4 | |
IUPAC Name* |
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide
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SMILES |
CC(C)CC(CO)NC(=O)CC(CC(=O)C)O
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InChI |
InChI=1S/C12H23NO4/c1-8(2)4-10(7-14)13-12(17)6-11(16)5-9(3)15/h8,10-11,14,16H,4-7H2,1-3H3,(H,13,17)
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InChIKey |
ZRECDGZPNIKORU-UHFFFAOYSA-N
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Synonyms |
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxohexanamide; N-(1-(Hydroxymethyl)-3-methylbutyl)-3-hydroxy-5-oxohexanamide
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CAS | NA | |
PubChem CID | 57509398 | |
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: | 245.32 | ALogp: | -0.4 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 86.6 | Aromatic Rings: | 0 |
Heavy Atoms: | 17 | QED Weighted: | 0.585 |
Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00172739 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.456 |
Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.015 |
Blood-Brain-Barrier Penetration (BBB): | 0.621 | Plasma Protein Binding (PPB): | 7.45% |
Volume Distribution (VD): | 0.5 | Fu: | 80.70% |
CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.108 |
CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.81 |
CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.521 |
CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.105 |
CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.37 |
Clearance (CL): | 7.124 | Half-life (T1/2): | 0.768 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.51 |
Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.016 |
Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.027 |
Skin Sensitization: | 0.172 | Carcinogencity: | 0.011 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.071 |
Respiratory Toxicity: | 0.007 |
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