| General Information | |
|---|---|
| ZINC ID | ZINC000095590023 |
| Molecular Weight (Da) | 423 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C25N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.994 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 4.981 |
| Activity (Ki) in nM | 263.027 |
| 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 | 0.85612589 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.6 |
| Xlogp3 | 4.85 |
| Wlogp | 5.69 |
| Mlogp | 3.9 |
| Silicos-it log p | 4.15 |
| Consensus log p | 4.44 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 2.12E-03 |
| Esol solubility (mol/l) | 5.02E-06 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 1.03E-03 |
| Ali solubility (mol/l) | 2.44E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 7.89E-07 |
| Silicos-it solubility (mol/l) | 1.87E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.848 |
| Logd | 4.365 |
| Logp | 5.169 |
| F (20%) | 0.897 |
| F (30%) | 0.019 |
| Mdck | 2.47E-05 |
| Ppb | 0.9952 |
| Vdss | 0.524 |
| Fu | 0.0166 |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.358 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.073 |
| Cl | 14.253 |
| T12 | 0.124 |
| H-ht | 0.285 |
| Dili | 0.981 |
| Roa | 0.026 |
| Fdamdd | 0.258 |
| Skinsen | 0.659 |
| Ec | 0.006 |
| Ei | 0.728 |
| Respiratory | 0.804 |
| Bcf | 2.652 |
| Igc50 | 4.984 |
| Lc50 | 6.146 |
| Lc50dm | 6.516 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.745 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.7 |
| Nr-er-lbd | 0.374 |
| Nr-ppar-gamma | 0.135 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.812 |
| Sr-mmp | 0.841 |
| Sr-p53 | 0.683 |
| Vol | 449.642 |
| Dense | 0.939 |
| 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 | 0.458 |
| Fsp3 | 2.11 |
| Mce-18 | 0.28 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.149 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |