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Name |
Alterlactone
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Molecular Formula | C15H12O6 | |
IUPAC Name* |
2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one
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SMILES |
COC1=CC2=C(C(=C1)O)C(=O)OCC3=CC(=C(C=C32)O)O
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InChI |
InChI=1S/C15H12O6/c1-20-8-3-10-9-5-12(17)11(16)2-7(9)6-21-15(19)14(10)13(18)4-8/h2-5,16-18H,6H2,1H3
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InChIKey |
JAAWVSLYMPCCOD-UHFFFAOYSA-N
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Synonyms |
Alterlactone; 1030376-89-6; 2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one; CHEMBL507058; BDBM50479262
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CAS | NA | |
PubChem CID | 24899917 | |
ChEMBL ID | CHEMBL507058 |
Chemical Classification: |
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Molecular Weight: | 288.25 | ALogp: | 2.4 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.551 |
Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00000933 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.071 |
30% Bioavailability (F30%): | 0.933 |
Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 97.55% |
Volume Distribution (VD): | 0.655 | Fu: | 3.98% |
CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.829 |
CYP2C19-inhibitor: | 0.183 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.513 | CYP2C9-substrate: | 0.773 |
CYP2D6-inhibitor: | 0.72 | CYP2D6-substrate: | 0.842 |
CYP3A4-inhibitor: | 0.432 | CYP3A4-substrate: | 0.123 |
Clearance (CL): | 14.582 | Half-life (T1/2): | 0.846 |
hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.054 |
Drug-inuced Liver Injury (DILI): | 0.873 | AMES Toxicity: | 0.656 |
Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.253 |
Skin Sensitization: | 0.905 | Carcinogencity: | 0.043 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.948 |
Respiratory Toxicity: | 0.072 |