| General Information | |
|---|---|
| ZINC ID | ZINC000095574626 |
| Molecular Weight (Da) | 246 |
| SMILES | O=S(=O)(F)CCCCCc1ccc(O)cc1 |
| Molecular Formula | C11F1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 60.704 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 16 |
| LogP | 2.882 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 62.75 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | - |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | + |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.83244812 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.45 |
| Ilogp | 1.93 |
| Xlogp3 | 3 |
| Wlogp | 3.91 |
| Mlogp | 2.02 |
| Silicos-it log p | 2.36 |
| Consensus log p | 2.64 |
| Esol log s | -3.14 |
| Esol solubility (mg/ml) | 0.179 |
| Esol solubility (mol/l) | 0.000727 |
| Esol class | Soluble |
| Ali log s | -3.98 |
| Ali solubility (mg/ml) | 0.0257 |
| Ali solubility (mol/l) | 0.000104 |
| Ali class | Soluble |
| Silicos-it logsw | -4.06 |
| Silicos-it solubility (mg/ml) | 0.0216 |
| Silicos-it solubility (mol/l) | 0.0000877 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.91 |
| Logd | 2.63 |
| Logp | 2.694 |
| F (20%) | 0.986 |
| F (30%) | 0.908 |
| Mdck | 2.24E-05 |
| Ppb | 0.8615 |
| Vdss | 0.399 |
| Fu | 0.1605 |
| Cyp1a2-inh | 0.596 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.64 |
| Cl | 6.827 |
| T12 | 0.69 |
| H-ht | 0.184 |
| Dili | 0.082 |
| Roa | 0.23 |
| Fdamdd | 0.039 |
| Skinsen | 0.838 |
| Ec | 0.975 |
| Ei | 0.979 |
| Respiratory | 0.238 |
| Bcf | 0.683 |
| Igc50 | 4.126 |
| Lc50 | 4.408 |
| Lc50dm | 5.015 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.198 |
| Nr-aromatase | 0.698 |
| Nr-er | 0.618 |
| Nr-er-lbd | 0.656 |
| Nr-ppar-gamma | 0.623 |
| Sr-are | 0.77 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.631 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.74 |
| Vol | 233.294 |
| Dense | 1.055 |
| Flex | 0.75 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.619 |
| Synth | 2.137 |
| Fsp3 | 0.455 |
| Mce-18 | 8 |
| Natural product-likeness | 0.366 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |