| General Information | |
|---|---|
| ZINC ID | ZINC000095573818 |
| Molecular Weight (Da) | 364 |
| SMILES | O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1 |
| Molecular Formula | C20F1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.288 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 25 |
| LogP | 5.629 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 51.75 |
| 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 | 1.04168701 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.1 |
| Xlogp3 | 5.9 |
| Wlogp | 6.41 |
| Mlogp | 4.01 |
| Silicos-it log p | 5.3 |
| Consensus log p | 4.94 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00131 |
| Esol solubility (mol/l) | 0.00000358 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 0.0000633 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000327 |
| Silicos-it solubility (mol/l) | 8.97E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.299 |
| Logd | 4.065 |
| Logp | 5.497 |
| F (20%) | 0.904 |
| F (30%) | 0.842 |
| Mdck | 1.49E-05 |
| Ppb | 0.9829 |
| Vdss | 0.869 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.685 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.077 |
| Cl | 4.554 |
| T12 | 0.122 |
| H-ht | 0.202 |
| Dili | 0.289 |
| Roa | 0.012 |
| Fdamdd | 0.1 |
| Skinsen | 0.936 |
| Ec | 0.166 |
| Ei | 0.889 |
| Respiratory | 0.22 |
| Bcf | 2.033 |
| Igc50 | 5.179 |
| Lc50 | 6.08 |
| Lc50dm | 6.174 |
| Nr-ar | 0.135 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.624 |
| Nr-er | 0.764 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.253 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.059 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.626 |
| Vol | 372.492 |
| Dense | 0.978 |
| Flex | 0.786 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.413 |
| Synth | 2.032 |
| Fsp3 | 0.4 |
| Mce-18 | 12 |
| Natural product-likeness | -0.308 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |