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Name |
3,7-Dihydroxy-1,9-dimethyldibenzofuran
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Molecular Formula | C14H12O3 | |
IUPAC Name* |
1,9-dimethyldibenzofuran-3,7-diol
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SMILES |
CC1=CC(=CC2=C1C3=C(O2)C=C(C=C3C)O)O
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InChI |
InChI=1S/C14H12O3/c1-7-3-9(15)5-11-13(7)14-8(2)4-10(16)6-12(14)17-11/h3-6,15-16H,1-2H3
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InChIKey |
SCSANHGJZDQFTD-UHFFFAOYSA-N
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Synonyms |
3,7-dihydroxy-1,9-dimethyldibenzofuran; SCSANHGJZDQFTD-UHFFFAOYSA-; DTXSID301300660; 1,9-dimethyldibenzofuran-3,7-diol; 1,9-Dimethyl-3,7-dibenzofurandiol; 35065-26-0
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CAS | 35065-26-0 | |
PubChem CID | 21580524 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 228.24 | ALogp: | 3.7 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 53.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 17 | QED Weighted: | 0.602 |
Caco-2 Permeability: | -4.971 | MDCK Permeability: | 0.00000956 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.989 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.954 |
30% Bioavailability (F30%): | 0.998 |
Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 96.38% |
Volume Distribution (VD): | 0.654 | Fu: | 4.73% |
CYP1A2-inhibitor: | 0.988 | CYP1A2-substrate: | 0.885 |
CYP2C19-inhibitor: | 0.711 | CYP2C19-substrate: | 0.069 |
CYP2C9-inhibitor: | 0.637 | CYP2C9-substrate: | 0.953 |
CYP2D6-inhibitor: | 0.908 | CYP2D6-substrate: | 0.919 |
CYP3A4-inhibitor: | 0.546 | CYP3A4-substrate: | 0.164 |
Clearance (CL): | 12.279 | Half-life (T1/2): | 0.829 |
hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.072 |
Drug-inuced Liver Injury (DILI): | 0.725 | AMES Toxicity: | 0.475 |
Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.936 |
Skin Sensitization: | 0.892 | Carcinogencity: | 0.097 |
Eye Corrosion: | 0.339 | Eye Irritation: | 0.985 |
Respiratory Toxicity: | 0.686 |