| General Information | |
|---|---|
| ZINC ID | ZINC000095588354 |
| Molecular Weight (Da) | 457 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.005 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 6.124 |
| Activity (Ki) in nM | 208.93 |
| 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 | 0.82418215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.86 |
| Xlogp3 | 5.91 |
| Wlogp | 6.66 |
| Mlogp | 4.64 |
| Silicos-it log p | 4.93 |
| Consensus log p | 5.2 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 2.68E-04 |
| Esol solubility (mol/l) | 5.85E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 8.85E-05 |
| Ali solubility (mol/l) | 1.94E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.29 |
| Silicos-it solubility (mg/ml) | 2.32E-07 |
| Silicos-it solubility (mol/l) | 5.08E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.3 |
| Logd | 4.759 |
| Logp | 6.188 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | 1.05E-05 |
| Ppb | 0.9984 |
| Vdss | 0.543 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.539 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.111 |
| Cl | 10.546 |
| T12 | 0.036 |
| H-ht | 0.315 |
| Dili | 0.986 |
| Roa | 0.228 |
| Fdamdd | 0.232 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.241 |
| Respiratory | 0.163 |
| Bcf | 2.781 |
| Igc50 | 5.153 |
| Lc50 | 6.151 |
| Lc50dm | 6.894 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.196 |
| Nr-aromatase | 0.984 |
| Nr-er | 0.606 |
| Nr-er-lbd | 0.108 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.635 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.511 |
| Vol | 464.853 |
| Dense | 0.981 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.403 |
| Fsp3 | 2.079 |
| Mce-18 | 0.28 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.566 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |