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Name |
Pestalopyrone B
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Molecular Formula | C20H30O5 | |
IUPAC Name* |
3-butan-2-yl-6-[(3S)-3-hydroxybutan-2-yl]-12,13-dimethyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
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SMILES |
CCC(C)C12C(CC3=C(O1)C(=C(OC3=O)C)C)C(CO2)C(C)[C@H](C)O
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InChI |
InChI=1S/C20H30O5/c1-7-10(2)20-17(16(9-23-20)11(3)13(5)21)8-15-18(25-20)12(4)14(6)24-19(15)22/h10-11,13,16-17,21H,7-9H2,1-6H3/t10?,11?,13-,16?,17?,20?/m0/s1
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InChIKey |
FRGOTSKELNMPGK-ZNVLEAAPSA-N
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Synonyms |
Pestalopyrone B
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CAS | NA | |
PubChem CID | 156582701 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 350.4 | ALogp: | 3.2 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 65.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 25 | QED Weighted: | 0.889 |
Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001600 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.019 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.199 |
Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 91.94% |
Volume Distribution (VD): | 3.088 | Fu: | 4.22% |
CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.855 |
CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.938 |
CYP2C9-inhibitor: | 0.126 | CYP2C9-substrate: | 0.232 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.641 |
CYP3A4-inhibitor: | 0.123 | CYP3A4-substrate: | 0.568 |
Clearance (CL): | 11.022 | Half-life (T1/2): | 0.077 |
hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.951 |
Drug-inuced Liver Injury (DILI): | 0.802 | AMES Toxicity: | 0.014 |
Rat Oral Acute Toxicity: | 0.262 | Maximum Recommended Daily Dose: | 0.107 |
Skin Sensitization: | 0.13 | Carcinogencity: | 0.463 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.78 |