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Name |
Campyrone A
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Molecular Formula | C13H19NO4 | |
IUPAC Name* |
N-[(1S,2S)-1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide
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SMILES |
CC[C@H](C)[C@@H](C1=CC(=CC(=O)O1)OC)NC(=O)C
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InChI |
InChI=1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13-/m0/s1
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InChIKey |
LFXMHSJWYXKODM-SDBXPKJASA-N
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Synonyms |
Campyrone A; ZINC49601411
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CAS | NA | |
PubChem CID | 52325928 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 253.29 | ALogp: | 1.3 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 64.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 18 | QED Weighted: | 0.875 |
Caco-2 Permeability: | -4.861 | MDCK Permeability: | 0.00001630 |
Pgp-inhibitor: | 0.113 | Pgp-substrate: | 0.033 |
Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.025 |
30% Bioavailability (F30%): | 0.993 |
Blood-Brain-Barrier Penetration (BBB): | 0.693 | Plasma Protein Binding (PPB): | 61.88% |
Volume Distribution (VD): | 0.807 | Fu: | 40.85% |
CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.504 |
CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.734 |
CYP2C9-inhibitor: | 0.089 | CYP2C9-substrate: | 0.083 |
CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.493 |
CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.457 |
Clearance (CL): | 6.233 | Half-life (T1/2): | 0.716 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.6 |
Drug-inuced Liver Injury (DILI): | 0.279 | AMES Toxicity: | 0.017 |
Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.072 |
Skin Sensitization: | 0.066 | Carcinogencity: | 0.083 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.035 |
Respiratory Toxicity: | 0.033 |