| General Information | |
|---|---|
| ZINC ID | ZINC000029045998 |
| Molecular Weight (Da) | 439 |
| SMILES | CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)Cc2ccccc2)c1 |
| Molecular Formula | C19Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.466 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 3.679 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 1.13133454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.2 |
| Xlogp3 | 3.86 |
| Wlogp | 4.58 |
| Mlogp | 3.2 |
| Silicos-it log p | 3.15 |
| Consensus log p | 3.6 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 6.81E-03 |
| Esol solubility (mol/l) | 1.55E-05 |
| Esol class | Moderately |
| Ali log s | -5.13 |
| Ali solubility (mg/ml) | 3.27E-03 |
| Ali solubility (mol/l) | 7.43E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.93 |
| Silicos-it solubility (mg/ml) | 5.11E-05 |
| Silicos-it solubility (mol/l) | 1.16E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.86 |
| Logd | 3.707 |
| Logp | 3.825 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.42E-05 |
| Ppb | 0.9813 |
| Vdss | 0.5 |
| Fu | 0.0198 |
| Cyp1a2-inh | 0.446 |
| Cyp1a2-sub | 0.388 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.783 |
| Cl | 3.309 |
| T12 | 0.197 |
| H-ht | 0.177 |
| Dili | 0.978 |
| Roa | 0.264 |
| Fdamdd | 0.079 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.009 |
| Bcf | 0.782 |
| Igc50 | 4.487 |
| Lc50 | 5.241 |
| Lc50dm | 5.057 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.272 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.428 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.516 |
| Sr-p53 | 0.006 |
| Vol | 387.769 |
| Dense | 1.13 |
| Flex | 15 |
| Nstereo | 0.533 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.716 |
| Fsp3 | 2.025 |
| Mce-18 | 0.316 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.663 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |