| General Information | |
|---|---|
| ZINC ID | ZINC000095590133 |
| Molecular Weight (Da) | 437 |
| SMILES | CCN(CC)c1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C26N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.955 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 5.781 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.95794838 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.96 |
| Xlogp3 | 5.74 |
| Wlogp | 6.2 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.69 |
| Consensus log p | 4.99 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 5.10E-04 |
| Esol solubility (mol/l) | 1.17E-06 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 1.27E-04 |
| Ali solubility (mol/l) | 2.91E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.1 |
| Silicos-it solubility (mg/ml) | 3.44E-07 |
| Silicos-it solubility (mol/l) | 7.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.8 |
| Logd | 4.754 |
| Logp | 5.853 |
| F (20%) | 0.362 |
| F (30%) | 0.297 |
| Mdck | 1.38E-05 |
| Ppb | 0.9941 |
| Vdss | 0.646 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.461 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.156 |
| Cl | 10.755 |
| T12 | 0.055 |
| H-ht | 0.631 |
| Dili | 0.983 |
| Roa | 0.264 |
| Fdamdd | 0.485 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.144 |
| Respiratory | 0.7 |
| Bcf | 2.287 |
| Igc50 | 5.023 |
| Lc50 | 5.784 |
| Lc50dm | 6.822 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.191 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.587 |
| Nr-er-lbd | 0.075 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.518 |
| Sr-mmp | 0.831 |
| Sr-p53 | 0.061 |
| Vol | 466.938 |
| Dense | 0.934 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.434 |
| Fsp3 | 2.071 |
| Mce-18 | 0.308 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.5 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |