| General Information | |
|---|---|
| ZINC ID | ZINC000040423989 |
| Molecular Weight (Da) | 427 |
| SMILES | C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 |
| Molecular Formula | C19H20Cl2N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.237 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.654 |
| Activity (Ki) in nM | 0.302 |
| 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 | 1.022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.5 |
| Xlogp3 | 3.76 |
| Wlogp | 3.95 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.12 |
| Consensus log p | 3.45 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 0.00594 |
| Esol solubility (mol/l) | 0.0000139 |
| Esol class | Moderately |
| Ali log s | -4.84 |
| Ali solubility (mg/ml) | 0.00617 |
| Ali solubility (mol/l) | 0.0000144 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000313 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.24 |
| 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 | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.207 |
| Logd | 3.831 |
| Logp | 4.064 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 0.878 |
| Fu | 2.22% |
| Cyp1a2-inh | 0.452 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.841 |
| Cl | 4.173 |
| T12 | 0.059 |
| H-ht | 0.939 |
| Dili | 0.978 |
| Roa | 0.271 |
| Fdamdd | 0.365 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.05 |
| Bcf | 1.012 |
| Igc50 | 3.811 |
| Lc50 | 4.606 |
| Lc50dm | 4.058 |
| Nr-ar | 0.283 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.263 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.688 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.476 |
| Sr-p53 | 0.023 |
| Vol | 390.351 |
| Dense | 1.091 |
| Flex | 0.238 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.749 |
| Synth | 2.568 |
| Fsp3 | 0.316 |
| Mce-18 | 66.4 |
| Natural product-likeness | -1.603 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |