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Name |
1-(2,5-Dihydroxyphenyl)-3-hydroxybutan-1-one
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Molecular Formula | C10H12O4 | |
IUPAC Name* |
1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one
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SMILES |
CC(CC(=O)C1=C(C=CC(=C1)O)O)O
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InChI |
InChI=1S/C10H12O4/c1-6(11)4-10(14)8-5-7(12)2-3-9(8)13/h2-3,5-6,11-13H,4H2,1H3
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InChIKey |
WKQRFNCVSZBUJJ-UHFFFAOYSA-N
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Synonyms |
1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one; ACon1_000971; BS-1382; NCGC00169800-01; 1-(2,5-Dihydroxyphenyl)-3-hydroxy-1-butanone; BRD-A05219849-001-01-1
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CAS | NA | |
PubChem CID | 23789031 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 196.2 | ALogp: | 1.1 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 14 | QED Weighted: | 0.505 |
Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00001040 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.974 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.776 |
30% Bioavailability (F30%): | 0.018 |
Blood-Brain-Barrier Penetration (BBB): | 0.063 | Plasma Protein Binding (PPB): | 39.56% |
Volume Distribution (VD): | 1.139 | Fu: | 62.89% |
CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.677 |
CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.124 |
CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.935 |
CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.78 |
CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.213 |
Clearance (CL): | 14.985 | Half-life (T1/2): | 0.867 |
hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.11 |
Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.044 |
Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.695 |
Skin Sensitization: | 0.799 | Carcinogencity: | 0.053 |
Eye Corrosion: | 0.059 | Eye Irritation: | 0.876 |
Respiratory Toxicity: | 0.074 |