![]() |
Name |
Chaetoglobin B
|
Molecular Formula | C38H48N2O12 | |
IUPAC Name* |
[(7S)-5-[(7S)-7-acetyloxy-2-(2-hydroxyethyl)-3-[(4S)-4-hydroxypentyl]-7-methyl-6,8-dioxoisoquinolin-5-yl]-2-(2-hydroxyethyl)-3-[(4S)-4-hydroxypentyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
|
|
SMILES |
C[C@@H](CCCC1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)C3=C4C=C(N(C=C4C(=O)[C@@](C3=O)(C)OC(=O)C)CCO)CCC[C@H](C)O)O
|
|
InChI |
InChI=1S/C38H48N2O12/c1-21(43)9-7-11-25-17-27-29(19-39(25)13-15-41)33(47)37(5,51-23(3)45)35(49)31(27)32-28-18-26(12-8-10-22(2)44)40(14-16-42)20-30(28)34(48)38(6,36(32)50)52-24(4)46/h17-22,41-44H,7-16H2,1-6H3/t21-,22-,37+,38+/m0/s1
|
|
InChIKey |
HPLABOYPZBUPPP-QJJXLEMDSA-N
|
|
Synonyms |
Chaetoglobin B
|
|
CAS | NA | |
PubChem CID | 102029057 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Molecular Weight: | 724.8 | ALogp: | 0.8 |
HBD: | 4 | HBA: | 14 |
Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 208.0 | Aromatic Rings: | 4 |
Heavy Atoms: | 52 | QED Weighted: | 0.141 |
Caco-2 Permeability: | -5.483 | MDCK Permeability: | 0.00007690 |
Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.796 |
Human Intestinal Absorption (HIA): | 0.934 | 20% Bioavailability (F20%): | 1 |
30% Bioavailability (F30%): | 0.999 |
Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 70.70% |
Volume Distribution (VD): | 1.555 | Fu: | 13.99% |
CYP1A2-inhibitor: | 0.395 | CYP1A2-substrate: | 0.065 |
CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.793 |
CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.034 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.009 |
CYP3A4-inhibitor: | 0.854 | CYP3A4-substrate: | 0.444 |
Clearance (CL): | 1.561 | Half-life (T1/2): | 0.809 |
hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.958 |
Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.399 |
Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.958 |
Skin Sensitization: | 0.865 | Carcinogencity: | 0.181 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
Respiratory Toxicity: | 0.846 |