| General Information | |
|---|---|
| ZINC ID | ZINC000082154322 |
| Molecular Weight (Da) | 446 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1 |
| Molecular Formula | C21F3N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.209 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.576 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 72.37 |
| 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 | 0.69270849 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.02 |
| Xlogp3 | 4.46 |
| Wlogp | 6.41 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.37 |
| Consensus log p | 4.33 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 3.49E-03 |
| Esol solubility (mol/l) | 7.83E-06 |
| Esol class | Moderately |
| Ali log s | -5.7 |
| Ali solubility (mg/ml) | 8.91E-04 |
| Ali solubility (mol/l) | 2.00E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 6.82E-05 |
| Silicos-it solubility (mol/l) | 1.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.068 |
| Logd | 2.996 |
| Logp | 2.797 |
| F (20%) | 0.003 |
| F (30%) | 0.38 |
| Mdck | 1.26E-05 |
| Ppb | 0.7341 |
| Vdss | 2.208 |
| Fu | 0.4536 |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.531 |
| Cyp2c19-sub | 0.831 |
| Cl | 4.512 |
| T12 | 0.018 |
| H-ht | 0.944 |
| Dili | 0.794 |
| Roa | 0.784 |
| Fdamdd | 0.911 |
| Skinsen | 0.28 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.83 |
| Bcf | 1.369 |
| Igc50 | 4.254 |
| Lc50 | 5.606 |
| Lc50dm | 6.143 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.049 |
| Nr-aromatase | 0.75 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.319 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.072 |
| Sr-mmp | 0.29 |
| Sr-p53 | 0.02 |
| Vol | 422.839 |
| Dense | 1.053 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.714 |
| Fsp3 | 2.816 |
| Mce-18 | 0.667 |
| Natural product-likeness | 54.857 |
| Alarm nmr | -1.525 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |