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Name |
Dalditone B
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Molecular Formula | C12H12O4 | |
IUPAC Name* |
4-hydroxy-3-(4-hydroxy-3-methylbut-1-ynyl)benzoicacid
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SMILES |
CC(C#Cc1cc(C(=O)O)ccc1O)CO
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InChI |
InChI=1S/C12H12O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h4-6,8,13-14H,7H2,1H3,(H,15,16)/t8-/m0/s1
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InChIKey |
FOTYMFMPAHGALF-QMMMGPOBSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 220.22 | ALogp: | 1.1 |
HBD: | 3 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.66 |
Caco-2 Permeability: | -5.353 | MDCK Permeability: | 0.00000695 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.014 |
30% Bioavailability (F30%): | 0.791 |
Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 86.53% |
Volume Distribution (VD): | 0.289 | Fu: | 8.31% |
CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.079 |
CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.053 |
CYP2C9-inhibitor: | 0.368 | CYP2C9-substrate: | 0.213 |
CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.122 |
CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.084 |
Clearance (CL): | 6.02 | Half-life (T1/2): | 0.916 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.653 |
Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.029 |
Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.012 |
Skin Sensitization: | 0.703 | Carcinogencity: | 0.74 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.827 |
Respiratory Toxicity: | 0.746 |