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Name |
Sambutoxin B
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Molecular Formula | C28H37NO4 | |
IUPAC Name* |
3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
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SMILES |
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
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InChI |
InChI=1S/C28H37NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1
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InChIKey |
COHPLDMKXPRICH-SGROPEQWSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 451.61 | ALogp: | 6.3 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 71.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 33 | QED Weighted: | 0.487 |
Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00001270 |
Pgp-inhibitor: | 0.737 | Pgp-substrate: | 0.201 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.688 |
30% Bioavailability (F30%): | 0.59 |
Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 98.44% |
Volume Distribution (VD): | 1.473 | Fu: | 1.32% |
CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.892 |
CYP2C19-inhibitor: | 0.874 | CYP2C19-substrate: | 0.788 |
CYP2C9-inhibitor: | 0.623 | CYP2C9-substrate: | 0.96 |
CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.62 |
CYP3A4-inhibitor: | 0.426 | CYP3A4-substrate: | 0.568 |
Clearance (CL): | 9.568 | Half-life (T1/2): | 0.021 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.923 |
Drug-inuced Liver Injury (DILI): | 0.556 | AMES Toxicity: | 0.03 |
Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.409 |
Skin Sensitization: | 0.197 | Carcinogencity: | 0.045 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
Respiratory Toxicity: | 0.879 |