| General Information | |
|---|---|
| ZINC ID | ZINC000040918512 |
| Molecular Weight (Da) | 398 |
| SMILES | O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 |
| Molecular Formula | C14Cl3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.144 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 2.915 |
| Activity (Ki) in nM | 1513.56 |
| 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 | 0.8785479 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.81 |
| Xlogp3 | 2.68 |
| Wlogp | 3.15 |
| Mlogp | 2.5 |
| Silicos-it log p | 2.58 |
| Consensus log p | 2.74 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 0.0475 |
| Esol solubility (mol/l) | 0.000119 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 0.0758 |
| Ali solubility (mol/l) | 0.000191 |
| Ali class | Soluble |
| Silicos-it logsw | -4.42 |
| Silicos-it solubility (mg/ml) | 0.0149 |
| Silicos-it solubility (mol/l) | 0.0000376 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.965 |
| Logd | 3.128 |
| Logp | 3.388 |
| F (20%) | 0.009 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 98.13% |
| Vdss | 1.148 |
| Fu | 2.16% |
| Cyp1a2-inh | 0.359 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.824 |
| Cl | 4.07 |
| T12 | 0.091 |
| H-ht | 0.845 |
| Dili | 0.951 |
| Roa | 0.633 |
| Fdamdd | 0.419 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.122 |
| Bcf | 1.555 |
| Igc50 | 3.871 |
| Lc50 | 4.794 |
| Lc50dm | 4.575 |
| Nr-ar | 0.414 |
| Nr-ar-lbd | 0.143 |
| Nr-ahr | 0.408 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.194 |
| Sr-p53 | 0.039 |
| Vol | 326.991 |
| Dense | 1.211 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.737 |
| Synth | 2.109 |
| Fsp3 | 0.5 |
| Mce-18 | 53.333 |
| Natural product-likeness | -1.962 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |