| General Information | |
|---|---|
| ZINC ID | ZINC000029046119 |
| Molecular Weight (Da) | 403 |
| SMILES | CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C16Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.995 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 3.012 |
| Activity (Ki) in nM | 407.38 |
| 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 | 0.87152171 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.89 |
| Xlogp3 | 3.21 |
| Wlogp | 3.71 |
| Mlogp | 2.35 |
| Silicos-it log p | 2.56 |
| Consensus log p | 2.94 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 2.79E-02 |
| Esol solubility (mol/l) | 6.92E-05 |
| Esol class | Moderately |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 1.42E-02 |
| Ali solubility (mol/l) | 3.51E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 3.63E-03 |
| Silicos-it solubility (mol/l) | 8.99E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.216 |
| Logd | 3.204 |
| Logp | 3.655 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 2.49E-05 |
| Ppb | 0.9767 |
| Vdss | 0.737 |
| Fu | 0.0336 |
| Cyp1a2-inh | 0.492 |
| Cyp1a2-sub | 0.466 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.66 |
| Cl | 2.047 |
| T12 | 0.21 |
| H-ht | 0.365 |
| Dili | 0.962 |
| Roa | 0.166 |
| Fdamdd | 0.654 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.065 |
| Bcf | 0.798 |
| Igc50 | 4.256 |
| Lc50 | 4.948 |
| Lc50dm | 4.718 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.176 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.437 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.562 |
| Sr-p53 | 0.008 |
| Vol | 343.79 |
| Dense | 1.169 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.822 |
| Fsp3 | 2.027 |
| Mce-18 | 0.562 |
| Natural product-likeness | 36 |
| Alarm nmr | -1.798 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |