| General Information | |
|---|---|
| ZINC ID | ZINC000029046003 |
| Molecular Weight (Da) | 453 |
| SMILES | CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br |
| Molecular Formula | C20Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.864 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.953 |
| Activity (Ki) in nM | 426.58 |
| 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 | 0.82672083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.94 |
| Xlogp3 | 4.26 |
| Wlogp | 4.97 |
| Mlogp | 3.42 |
| Silicos-it log p | 3.39 |
| Consensus log p | 3.8 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 3.32E-03 |
| Esol solubility (mol/l) | 7.32E-06 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 1.30E-03 |
| Ali solubility (mol/l) | 2.86E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 2.24E-05 |
| Silicos-it solubility (mol/l) | 4.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.563 |
| Logd | 3.751 |
| Logp | 4.207 |
| F (20%) | 0.004 |
| F (30%) | 0.001 |
| Mdck | 2.64E-05 |
| Ppb | 0.9852 |
| Vdss | 0.506 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.81 |
| Cl | 4.148 |
| T12 | 0.141 |
| H-ht | 0.206 |
| Dili | 0.976 |
| Roa | 0.407 |
| Fdamdd | 0.715 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.013 |
| Bcf | 0.628 |
| Igc50 | 4.447 |
| Lc50 | 5.223 |
| Lc50dm | 5.227 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.262 |
| Nr-aromatase | 0.619 |
| Nr-er | 0.205 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.57 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.771 |
| Sr-p53 | 0.01 |
| Vol | 405.065 |
| Dense | 1.116 |
| Flex | 15 |
| Nstereo | 0.533 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.718 |
| Fsp3 | 2.162 |
| Mce-18 | 0.35 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.797 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |