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Name |
Ustusorane A
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Molecular Formula | C15H18O4 | |
IUPAC Name* |
7-(hydroxymethyl)-6-(2-hydroxypropyl)-2-propan-2-ylidene-1-benzofuran-3-one
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SMILES |
CC(CC1=C(C2=C(C=C1)C(=O)C(=C(C)C)O2)CO)O
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InChI |
InChI=1S/C15H18O4/c1-8(2)14-13(18)11-5-4-10(6-9(3)17)12(7-16)15(11)19-14/h4-5,9,16-17H,6-7H2,1-3H3
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InChIKey |
FYUKKVDWTSHXKN-UHFFFAOYSA-N
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Synonyms |
USTUSORANE A; CHEMBL1077457
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CAS | NA | |
PubChem CID | 44557644 | |
ChEMBL ID | CHEMBL1077457 |
Chemical Classification: |
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Molecular Weight: | 262.3 | ALogp: | 2.1 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.822 |
Caco-2 Permeability: | -5.06 | MDCK Permeability: | 0.00001030 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.718 |
Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.012 |
Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 87.91% |
Volume Distribution (VD): | 1.473 | Fu: | 18.22% |
CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.721 |
CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.789 |
CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.554 |
CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.255 |
CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.44 |
Clearance (CL): | 9.404 | Half-life (T1/2): | 0.949 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.921 |
Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.557 |
Rat Oral Acute Toxicity: | 0.562 | Maximum Recommended Daily Dose: | 0.686 |
Skin Sensitization: | 0.694 | Carcinogencity: | 0.814 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
Respiratory Toxicity: | 0.59 |