| General Information | |
|---|---|
| ZINC ID | ZINC000029045822 |
| Molecular Weight (Da) | 520 |
| SMILES | CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)ccc1Br |
| Molecular Formula | C25Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.621 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.955 |
| Activity (Ki) in nM | 10.965 |
| 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 | 0.96111106 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.66 |
| Xlogp3 | 5.5 |
| Wlogp | 6.14 |
| Mlogp | 4.08 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.74 |
| Esol log s | -6.34 |
| Esol solubility (mg/ml) | 2.37E-04 |
| Esol solubility (mol/l) | 4.56E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 7.67E-05 |
| Ali solubility (mol/l) | 1.48E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 3.02E-06 |
| Silicos-it solubility (mol/l) | 5.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.688 |
| Logd | 4.401 |
| Logp | 5.737 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 2.20E-05 |
| Ppb | 0.9832 |
| Vdss | 0.511 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.19 |
| Cyp1a2-sub | 0.461 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.798 |
| Cl | 2.334 |
| T12 | 0.062 |
| H-ht | 0.463 |
| Dili | 0.974 |
| Roa | 0.619 |
| Fdamdd | 0.978 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.403 |
| Bcf | 1.014 |
| Igc50 | 5.052 |
| Lc50 | 5.897 |
| Lc50dm | 6.617 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.357 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.217 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.179 |
| Vol | 474.432 |
| Dense | 1.092 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.57 |
| Fsp3 | 4.149 |
| Mce-18 | 0.48 |
| Natural product-likeness | 97.973 |
| Alarm nmr | -0.586 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |