|
Name |
eucalactam B
|
Molecular Formula | C25H43N3O8 | |
IUPAC Name* |
20-butan-2-yl-12,14-dihydroxy-9-(1-hydroxyethyl)-13,19-dimethyl-1-oxa-4,7,10-triazacycloicos-17-ene-2,5,8,11-tetrone
|
|
SMILES |
CCC(C)C1OC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C(C)C(O)CC(O)CCC=CC1C
|
|
InChI |
InChI=1S/C25H43N3O8/c1-6-14(2)23-15(3)9-7-8-10-18(30)11-19(31)16(4)24(34)28-22(17(5)29)25(35)27-12-20(32)26-13-21(33)36-23/h7,9,14-19,22-23,29-31H,6,8,10-13H2,1-5H3,(H,26,32)(H,27,35)(H,28,34)/b9-7+/t14?,15?,16?,17-,18+,19+,22+,23?/m0/s1
|
|
InChIKey |
GZYIEALVVYTAQB-QNXJUGBISA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Molecular Weight: | 513.63 | ALogp: | -0.2 |
HBD: | 6 | HBA: | 8 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 174.3 | Aromatic Rings: | 1 |
Heavy Atoms: | 36 | QED Weighted: | 0.229 |
Caco-2 Permeability: | -5.727 | MDCK Permeability: | 0.00013233 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.982 |
Human Intestinal Absorption (HIA): | 0.968 | 20% Bioavailability (F20%): | 0.017 |
30% Bioavailability (F30%): | 0.92 |
Blood-Brain-Barrier Penetration (BBB): | 0.228 | Plasma Protein Binding (PPB): | 26.87% |
Volume Distribution (VD): | 0.361 | Fu: | 45.15% |
CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.039 |
CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.087 |
CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.048 |
CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.096 |
CYP3A4-inhibitor: | 0.161 | CYP3A4-substrate: | 0.152 |
Clearance (CL): | 2.986 | Half-life (T1/2): | 0.804 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.343 |
Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.01 |
Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.078 |
Skin Sensitization: | 0.04 | Carcinogencity: | 0.01 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
Respiratory Toxicity: | 0.024 |