| General Information | |
|---|---|
| ZINC ID | ZINC000072124698 |
| Molecular Weight (Da) | 465 |
| SMILES | N#Cc1c(C(F)(F)F)ccc2c1Oc1c(cccc1OS(=O)(=O)CCCC(F)(F)F)C2 |
| Molecular Formula | C19F6N1O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.451 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 5.499 |
| Activity (Ki) in nM | 1122.018 |
| Polar Surface Area (PSA) | 84.77 |
| 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 | 0.84709125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.22 |
| Xlogp3 | 5.42 |
| Wlogp | 8.82 |
| Mlogp | 3.81 |
| Silicos-it log p | 5.23 |
| Consensus log p | 5.3 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 5.05E-04 |
| Esol solubility (mol/l) | 1.09E-06 |
| Esol class | Moderately |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 5.15E-05 |
| Ali solubility (mol/l) | 1.11E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 1.39E-05 |
| Silicos-it solubility (mol/l) | 2.99E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.968 |
| Logd | 3.64 |
| Logp | 4.694 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.33E-05 |
| Ppb | 1.0029 |
| Vdss | 0.807 |
| Fu | 0.0043 |
| Cyp1a2-inh | 0.537 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.334 |
| Cl | 7.276 |
| T12 | 0.016 |
| H-ht | 0.967 |
| Dili | 0.931 |
| Roa | 0.944 |
| Fdamdd | 0.95 |
| Skinsen | 0.469 |
| Ec | 0.003 |
| Ei | 0.466 |
| Respiratory | 0.96 |
| Bcf | 1.763 |
| Igc50 | 4.32 |
| Lc50 | 6.262 |
| Lc50dm | 6.543 |
| Nr-ar | 0.449 |
| Nr-ar-lbd | 0.082 |
| Nr-ahr | 0.629 |
| Nr-aromatase | 0.363 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.316 |
| Nr-ppar-gamma | 0.761 |
| Sr-are | 0.829 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.138 |
| Sr-mmp | 0.853 |
| Sr-p53 | 0.859 |
| Vol | 391.491 |
| Dense | 1.188 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 4 |
| Qed | 3 |
| Synth | 0.376 |
| Fsp3 | 3.175 |
| Mce-18 | 0.316 |
| Natural product-likeness | 52 |
| Alarm nmr | -0.628 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |