| General Information | |
|---|---|
| ZINC ID | ZINC000040421361 |
| Molecular Weight (Da) | 413 |
| SMILES | O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 |
| Molecular Formula | C18Cl2N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.662 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.192 |
| Activity (Ki) in nM | 1.9953 |
| 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 | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.25 |
| Xlogp3 | 3.19 |
| Wlogp | 3.39 |
| Mlogp | 2.7 |
| Silicos-it log p | 2.91 |
| Consensus log p | 3.09 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 0.0156 |
| Esol solubility (mol/l) | 0.0000377 |
| Esol class | Moderately |
| Ali log s | -4.25 |
| Ali solubility (mg/ml) | 0.0233 |
| Ali solubility (mol/l) | 0.0000564 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000316 |
| Silicos-it solubility (mol/l) | 0.00000076 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| 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 | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.734 |
| Logd | 3.697 |
| Logp | 3.605 |
| F (20%) | 0.001 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 97.35% |
| Vdss | 0.762 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.391 |
| Cyp1a2-sub | 0.427 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.747 |
| Cl | 9.76 |
| T12 | 0.122 |
| H-ht | 0.908 |
| Dili | 0.98 |
| Roa | 0.214 |
| Fdamdd | 0.293 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.038 |
| Bcf | 0.916 |
| Igc50 | 3.498 |
| Lc50 | 4.235 |
| Lc50dm | 3.67 |
| Nr-ar | 0.65 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.076 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.324 |
| Sr-p53 | 0.013 |
| Vol | 373.055 |
| Dense | 1.105 |
| Flex | 0.238 |
| 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 | 0.774 |
| Synth | 1.978 |
| Fsp3 | 0.278 |
| Mce-18 | 44.609 |
| Natural product-likeness | -1.691 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |