| General Information | |
|---|---|
| ZINC ID | ZINC000006237261 |
| Molecular Weight (Da) | 363 |
| SMILES | O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 |
| Molecular Formula | C14Cl2N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.339 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 2.251 |
| Activity (Ki) in nM | 89.1251 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.73018777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.69 |
| Xlogp3 | 2.05 |
| Wlogp | 2.49 |
| Mlogp | 1.99 |
| Silicos-it log p | 1.93 |
| Consensus log p | 2.23 |
| Esol log s | -3.32 |
| Esol solubility (mg/ml) | 0.173 |
| Esol solubility (mol/l) | 0.000477 |
| Esol class | Soluble |
| Ali log s | -3.07 |
| Ali solubility (mg/ml) | 0.312 |
| Ali solubility (mol/l) | 0.000859 |
| Ali class | Soluble |
| Silicos-it logsw | -3.84 |
| Silicos-it solubility (mg/ml) | 0.053 |
| Silicos-it solubility (mol/l) | 0.000146 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.958 |
| Logd | 2.859 |
| Logp | 2.641 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 97.09% |
| Vdss | 1.047 |
| Fu | 3.07% |
| Cyp1a2-inh | 0.318 |
| Cyp1a2-sub | 0.791 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.855 |
| Cl | 4.283 |
| T12 | 0.13 |
| H-ht | 0.832 |
| Dili | 0.943 |
| Roa | 0.42 |
| Fdamdd | 0.309 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.175 |
| Bcf | 1.043 |
| Igc50 | 2.91 |
| Lc50 | 3.778 |
| Lc50dm | 4.145 |
| Nr-ar | 0.474 |
| Nr-ar-lbd | 0.07 |
| Nr-ahr | 0.089 |
| Nr-aromatase | 0.627 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.697 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.109 |
| Sr-p53 | 0.034 |
| Vol | 311.78 |
| Dense | 1.161 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.828 |
| Synth | 1.971 |
| Fsp3 | 0.5 |
| Mce-18 | 50.667 |
| Natural product-likeness | -2.293 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |