![]() |
Name |
Vochysiamide B
|
Molecular Formula | C11H17NO4 | |
IUPAC Name* |
(6Z)-3-(1-hydroxyethyl)-6-propan-2-yl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
|
|
SMILES |
CC(C)/C/1=C/C(=O)OCC(NC1=O)C(C)O
|
|
InChI |
InChI=1S/C11H17NO4/c1-6(2)8-4-10(14)16-5-9(7(3)13)12-11(8)15/h4,6-7,9,13H,5H2,1-3H3,(H,12,15)/b8-4-
|
|
InChIKey |
ZSRVQTXPBRBQQY-YWEYNIOJSA-N
|
|
Synonyms |
Vochysiamide B
|
|
CAS | NA | |
PubChem CID | 146683461 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Molecular Weight: | 227.26 | ALogp: | 0.4 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 75.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.669 |
Caco-2 Permeability: | -4.829 | MDCK Permeability: | 0.00000668 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.039 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.122 |
30% Bioavailability (F30%): | 0.122 |
Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 90.38% |
Volume Distribution (VD): | 1.46 | Fu: | 13.52% |
CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.564 |
CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.055 |
CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.891 |
CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.494 |
CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.175 |
Clearance (CL): | 7.72 | Half-life (T1/2): | 0.913 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.116 |
Drug-inuced Liver Injury (DILI): | 0.326 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.726 | Maximum Recommended Daily Dose: | 0.064 |
Skin Sensitization: | 0.044 | Carcinogencity: | 0.931 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.177 |
Respiratory Toxicity: | 0.931 |