| General Information | |
|---|---|
| ZINC ID | ZINC000095578221 |
| Molecular Weight (Da) | 338 |
| SMILES | O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1 |
| Molecular Formula | C17F1O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.977 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 23 |
| LogP | 3.718 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 60.98 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97518926 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.99 |
| Xlogp3 | 3.99 |
| Wlogp | 5.07 |
| Mlogp | 2.74 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.69 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 0.0193 |
| Esol solubility (mol/l) | 0.000057 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 0.00361 |
| Ali solubility (mol/l) | 0.0000107 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.0000866 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.942 |
| Logd | 3.436 |
| Logp | 3.674 |
| F (20%) | 0.024 |
| F (30%) | 0.504 |
| Mdck | - |
| Ppb | 97.86% |
| Vdss | 0.737 |
| Fu | 3.26% |
| Cyp1a2-inh | 0.722 |
| Cyp1a2-sub | 0.723 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.241 |
| Cl | 7.341 |
| T12 | 0.128 |
| H-ht | 0.406 |
| Dili | 0.741 |
| Roa | 0.02 |
| Fdamdd | 0.027 |
| Skinsen | 0.83 |
| Ec | 0.006 |
| Ei | 0.665 |
| Respiratory | 0.041 |
| Bcf | 0.984 |
| Igc50 | 4.49 |
| Lc50 | 5.639 |
| Lc50dm | 6.32 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.596 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.816 |
| Nr-er-lbd | 0.424 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.622 |
| Sr-hse | 0.794 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.895 |
| Vol | 329.394 |
| Dense | 1.026 |
| Flex | 0.643 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.516 |
| Synth | 1.918 |
| Fsp3 | 0.294 |
| Mce-18 | 12 |
| Natural product-likeness | -0.477 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |