| General Information | |
|---|---|
| ZINC ID | ZINC000029046564 |
| Molecular Weight (Da) | 447 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCOCC1 |
| Molecular Formula | C21F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.528 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.843 |
| Activity (Ki) in nM | 1 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.80273759 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.3 |
| Xlogp3 | 4.74 |
| Wlogp | 7.22 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.69 |
| Consensus log p | 4.67 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.0023 |
| Esol solubility (mol/l) | 0.00000514 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000524 |
| Ali solubility (mol/l) | 0.00000117 |
| Ali class | Moderately |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.00014 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.417 |
| Logd | 3.151 |
| Logp | 3.403 |
| F (20%) | 0.007 |
| F (30%) | 0.011 |
| Mdck | 1.74E-05 |
| Ppb | 0.9248 |
| Vdss | 1.168 |
| Fu | 0.0892 |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.656 |
| Cl | 4.344 |
| T12 | 0.021 |
| H-ht | 0.929 |
| Dili | 0.839 |
| Roa | 0.336 |
| Fdamdd | 0.939 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.897 |
| Bcf | 1.534 |
| Igc50 | 4.233 |
| Lc50 | 5.409 |
| Lc50dm | 5.994 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.61 |
| Sr-p53 | 0.105 |
| Vol | 420.633 |
| Dense | 1.061 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.635 |
| Synth | 2.78 |
| Fsp3 | 0.667 |
| Mce-18 | 54.857 |
| Natural product-likeness | -1.643 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |