| General Information | |
|---|---|
| ZINC ID | ZINC000095575876 |
| Molecular Weight (Da) | 274 |
| SMILES | O=S(=O)(F)CCCCCCCc1ccc(O)cc1 |
| Molecular Formula | C13F1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 69.906 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 18 |
| LogP | 3.794 |
| Activity (Ki) in nM | 691.831 |
| 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 | 0.8218615 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.54 |
| Ilogp | 2.6 |
| Xlogp3 | 4.08 |
| Wlogp | 4.69 |
| Mlogp | 2.56 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.41 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 0.0406 |
| Esol solubility (mol/l) | 0.000148 |
| Esol class | Soluble |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00217 |
| Ali solubility (mol/l) | 0.00000789 |
| Ali class | Moderately |
| Silicos-it logsw | -4.86 |
| Silicos-it solubility (mg/ml) | 0.0038 |
| Silicos-it solubility (mol/l) | 0.0000138 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| 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 | 2 |
| Synthetic accessibility | 2.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.25 |
| Logd | 3.26 |
| Logp | 3.605 |
| F (20%) | 0.998 |
| F (30%) | 0.952 |
| Mdck | 2.31E-05 |
| Ppb | 0.9395 |
| Vdss | 0.536 |
| Fu | 0.0469 |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.665 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.494 |
| Cl | 5.66 |
| T12 | 0.54 |
| H-ht | 0.143 |
| Dili | 0.07 |
| Roa | 0.094 |
| Fdamdd | 0.039 |
| Skinsen | 0.922 |
| Ec | 0.977 |
| Ei | 0.978 |
| Respiratory | 0.39 |
| Bcf | 0.814 |
| Igc50 | 4.643 |
| Lc50 | 5.102 |
| Lc50dm | 5.198 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.154 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.735 |
| Nr-er-lbd | 0.681 |
| Nr-ppar-gamma | 0.79 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.712 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.803 |
| Vol | 267.886 |
| Dense | 1.023 |
| Flex | 1 |
| 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 | 0.585 |
| Synth | 2.131 |
| Fsp3 | 0.538 |
| Mce-18 | 8 |
| Natural product-likeness | 0.325 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |