| General Information | |
|---|---|
| ZINC ID | ZINC000029046555 |
| Molecular Weight (Da) | 433 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCC(F)(F)F)ccc2n1CC1CCOCC1 |
| Molecular Formula | C20F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.233 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 3.254 |
| Activity (Ki) in nM | 1.288 |
| Polar Surface Area (PSA) | 69.57 |
| 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 | 0.66629898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.18 |
| Xlogp3 | 4.39 |
| Wlogp | 6.83 |
| Mlogp | 3.18 |
| Silicos-it log p | 4.29 |
| Consensus log p | 4.37 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 3.81E-03 |
| Esol solubility (mol/l) | 8.81E-06 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 1.17E-03 |
| Ali solubility (mol/l) | 2.71E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.11 |
| Silicos-it solubility (mg/ml) | 3.34E-04 |
| Silicos-it solubility (mol/l) | 7.73E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| 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 | 2 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.183 |
| Logd | 3.048 |
| Logp | 3.13 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | 2.00E-05 |
| Ppb | 0.914 |
| Vdss | 1.115 |
| Fu | 0.0898 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.765 |
| Cyp2c19-sub | 0.717 |
| Cl | 4.273 |
| T12 | 0.031 |
| H-ht | 0.922 |
| Dili | 0.867 |
| Roa | 0.584 |
| Fdamdd | 0.943 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.903 |
| Bcf | 1.627 |
| Igc50 | 3.818 |
| Lc50 | 5.19 |
| Lc50dm | 5.783 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.275 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.508 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.052 |
| Sr-mmp | 0.496 |
| Sr-p53 | 0.091 |
| Vol | 403.337 |
| Dense | 1.071 |
| Flex | 18 |
| Nstereo | 0.389 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.699 |
| Fsp3 | 2.768 |
| Mce-18 | 0.65 |
| Natural product-likeness | 55.273 |
| Alarm nmr | -1.564 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |