| General Information | |
|---|---|
| ZINC ID | ZINC000029046110 |
| Molecular Weight (Da) | 403 |
| SMILES | CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 |
| Molecular Formula | C16Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.792 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 2.83 |
| Activity (Ki) in nM | 398.107 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.57331669 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.96 |
| Xlogp3 | 3.25 |
| Wlogp | 3.71 |
| Mlogp | 2.35 |
| Silicos-it log p | 2.54 |
| Consensus log p | 2.96 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 0.0263 |
| Esol solubility (mol/l) | 0.0000653 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 0.0129 |
| Ali solubility (mol/l) | 0.0000319 |
| Ali class | Moderately |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 0.00282 |
| Silicos-it solubility (mol/l) | 0.000007 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.45 |
| 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 | 1 |
| Synthetic accessibility | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.576 |
| Logd | 3.035 |
| Logp | 3.639 |
| F (20%) | 0.01 |
| F (30%) | 0.001 |
| Mdck | 2.39E-05 |
| Ppb | 0.9776 |
| Vdss | 0.884 |
| Fu | 0.0586 |
| Cyp1a2-inh | 0.621 |
| Cyp1a2-sub | 0.52 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.738 |
| Cl | 2.502 |
| T12 | 0.17 |
| H-ht | 0.412 |
| Dili | 0.959 |
| Roa | 0.345 |
| Fdamdd | 0.899 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.072 |
| Bcf | 0.555 |
| Igc50 | 3.77 |
| Lc50 | 4.547 |
| Lc50dm | 4.681 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.216 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.537 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.012 |
| Vol | 343.79 |
| Dense | 1.169 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.841 |
| Synth | 2.165 |
| Fsp3 | 0.562 |
| Mce-18 | 39.44 |
| Natural product-likeness | -2.013 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |