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Name |
violaceol II
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Molecular Formula | C14H14O5 | |
IUPAC Name* |
2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol
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SMILES |
CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)O)C)O
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InChI |
InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3
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InChIKey |
SXPZFHCIUAADLD-UHFFFAOYSA-N
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Synonyms |
violaceol II; violaceol-II; violacerol-II; MLS000876816; 81827-49-8; CHEBI:64417; 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol; SMR000440591; 3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol; ViolaceolII; MEGxm0_000128; CHEMBL1462570; ACon0_000596; ACon1_000467; BDBM52756; cid_16196968; DTXSID101019110; HMS2269M20; ZINC13660158; NCGC00169051-01; Q27133272; 2-(2,3-dihydroxy-5-methyl-phenoxy)-5-methyl-resorcinol; 5-methyl-2-[5-methyl-2,3-bis(oxidanyl)phenoxy]benzene-1,3-diol
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CAS | 81827-49-8 | |
PubChem CID | 16196968 | |
ChEMBL ID | CHEMBL1462570 |
Chemical Classification: |
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Molecular Weight: | 262.26 | ALogp: | 2.8 |
HBD: | 4 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.619 |
Caco-2 Permeability: | -5.042 | MDCK Permeability: | 0.00001310 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.045 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.975 |
30% Bioavailability (F30%): | 0.73 |
Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 97.38% |
Volume Distribution (VD): | 0.514 | Fu: | 2.24% |
CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.876 |
CYP2C19-inhibitor: | 0.157 | CYP2C19-substrate: | 0.061 |
CYP2C9-inhibitor: | 0.468 | CYP2C9-substrate: | 0.469 |
CYP2D6-inhibitor: | 0.492 | CYP2D6-substrate: | 0.433 |
CYP3A4-inhibitor: | 0.125 | CYP3A4-substrate: | 0.243 |
Clearance (CL): | 14.074 | Half-life (T1/2): | 0.919 |
hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.067 |
Drug-inuced Liver Injury (DILI): | 0.21 | AMES Toxicity: | 0.134 |
Rat Oral Acute Toxicity: | 0.755 | Maximum Recommended Daily Dose: | 0.917 |
Skin Sensitization: | 0.967 | Carcinogencity: | 0.21 |
Eye Corrosion: | 0.67 | Eye Irritation: | 0.959 |
Respiratory Toxicity: | 0.658 |