| General Information | |
|---|---|
| ZINC ID | ZINC000095572681 |
| Molecular Weight (Da) | 336 |
| SMILES | O=S(=O)(F)CCCCCc1ccc(OCc2ccccc2)cc1 |
| Molecular Formula | C18F1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.086 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 23 |
| LogP | 4.716 |
| Activity (Ki) in nM | 194.984 |
| 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 | 1.10148835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.16 |
| Xlogp3 | 4.82 |
| Wlogp | 5.63 |
| Mlogp | 3.56 |
| Silicos-it log p | 4.5 |
| Consensus log p | 4.33 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00592 |
| Esol solubility (mol/l) | 0.0000176 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.000771 |
| Ali solubility (mol/l) | 0.00000229 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000186 |
| Silicos-it solubility (mol/l) | 5.53E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.718 |
| Logd | 3.819 |
| Logp | 4.462 |
| F (20%) | 0.595 |
| F (30%) | 0.539 |
| Mdck | 1.56E-05 |
| Ppb | 0.9773 |
| Vdss | 0.816 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.151 |
| Cl | 4.486 |
| T12 | 0.124 |
| H-ht | 0.255 |
| Dili | 0.52 |
| Roa | 0.02 |
| Fdamdd | 0.068 |
| Skinsen | 0.922 |
| Ec | 0.072 |
| Ei | 0.838 |
| Respiratory | 0.088 |
| Bcf | 1.492 |
| Igc50 | 4.906 |
| Lc50 | 5.888 |
| Lc50dm | 6.37 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.188 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.723 |
| Nr-er-lbd | 0.291 |
| Nr-ppar-gamma | 0.122 |
| Sr-are | 0.846 |
| Sr-atad5 | 0.131 |
| Sr-hse | 0.622 |
| Sr-mmp | 0.846 |
| Sr-p53 | 0.721 |
| Vol | 337.9 |
| Dense | 0.995 |
| Flex | 0.643 |
| 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 | 0.507 |
| Synth | 1.926 |
| Fsp3 | 0.333 |
| Mce-18 | 12 |
| Natural product-likeness | -0.285 |
| Alarm nmr | 2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |