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Name |
25,28-dihydroxyergosta-4,6,8(14),22-tetraen-3-one
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Molecular Formula | C28H40O3 | |
IUPAC Name* |
17-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
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SMILES |
CC(C=CC(CO)C(C)(C)O)C1CCC2=C3C=CC4=CC(=O)CCC4(C)C3CCC21C
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InChI |
InChI=1S/C28H40O3/c1-18(6-7-20(17-29)26(2,3)31)23-10-11-24-22-9-8-19-16-21(30)12-14-27(19,4)25(22)13-15-28(23,24)5/h6-9,16,18,20,23,25,29,31H,10-15,17H2,1-5H3/b7-6+/t18-,20-,23-,25+,27+,28-/m1/s1
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InChIKey |
UYQJQSVQOFZQRY-IVTDESACSA-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: | 424.63 | ALogp: | 5.5 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 4 |
Heavy Atoms: | 31 | QED Weighted: | 0.554 |
Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00001840 |
Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 97.42% |
Volume Distribution (VD): | 1.067 | Fu: | 2.23% |
CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.522 |
CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.93 |
CYP2C9-inhibitor: | 0.167 | CYP2C9-substrate: | 0.187 |
CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.362 |
CYP3A4-inhibitor: | 0.892 | CYP3A4-substrate: | 0.883 |
Clearance (CL): | 5.62 | Half-life (T1/2): | 0.145 |
hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.035 |
Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.01 |
Rat Oral Acute Toxicity: | 0.17 | Maximum Recommended Daily Dose: | 0.892 |
Skin Sensitization: | 0.27 | Carcinogencity: | 0.76 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.866 |