| General Information | |
|---|---|
| ZINC ID | ZINC000001046978 |
| Molecular Weight (Da) | 419 |
| SMILES | CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)no1 |
| Molecular Formula | C17F3N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.495 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.764 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 110.54 |
| 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 | 0.84642511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.33 |
| Xlogp3 | 3.84 |
| Wlogp | 5.62 |
| Mlogp | 1.59 |
| Silicos-it log p | 2.98 |
| Consensus log p | 3.27 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.0086 |
| Esol solubility (mol/l) | 0.0000205 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.000583 |
| Ali solubility (mol/l) | 0.00000139 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000308 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.869 |
| Logd | 2.759 |
| Logp | 2.965 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.42% |
| Vdss | 0.916 |
| Fu | 8.19% |
| Cyp1a2-inh | 0.307 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.871 |
| Cl | 1.503 |
| T12 | 0.077 |
| H-ht | 0.956 |
| Dili | 0.983 |
| Roa | 0.882 |
| Fdamdd | 0.865 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.908 |
| Bcf | 1.424 |
| Igc50 | 3.242 |
| Lc50 | 4.603 |
| Lc50dm | 5.335 |
| Nr-ar | 0.148 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.079 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.611 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.171 |
| Sr-p53 | 0.012 |
| Vol | 374.519 |
| Dense | 1.119 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.823 |
| Synth | 3.609 |
| Fsp3 | 0.471 |
| Mce-18 | 23 |
| Natural product-likeness | -1.067 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |