| General Information | |
|---|---|
| ZINC ID | ZINC000095587911 |
| Molecular Weight (Da) | 491 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25Cl2N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.81 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.789 |
| Activity (Ki) in nM | 389.045 |
| 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 | 0.99622237 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.27 |
| Xlogp3 | 6.53 |
| Wlogp | 7.32 |
| Mlogp | 5.11 |
| Silicos-it log p | 5.58 |
| Consensus log p | 5.76 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 7.38E-05 |
| Esol solubility (mol/l) | 1.50E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 2.16E-05 |
| Ali solubility (mol/l) | 4.40E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.87 |
| Silicos-it solubility (mg/ml) | 6.58E-08 |
| Silicos-it solubility (mol/l) | 1.34E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.656 |
| Logd | 4.783 |
| Logp | 6.589 |
| F (20%) | 0.006 |
| F (30%) | 0.16 |
| Mdck | 1.11E-05 |
| Ppb | 1.0064 |
| Vdss | 0.596 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.603 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.099 |
| Cl | 9.711 |
| T12 | 0.028 |
| H-ht | 0.319 |
| Dili | 0.985 |
| Roa | 0.228 |
| Fdamdd | 0.386 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.206 |
| Respiratory | 0.084 |
| Bcf | 3.168 |
| Igc50 | 5.308 |
| Lc50 | 6.477 |
| Lc50dm | 6.898 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.283 |
| Nr-aromatase | 0.987 |
| Nr-er | 0.611 |
| Nr-er-lbd | 0.156 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.623 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.561 |
| Vol | 480.064 |
| Dense | 1.021 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.341 |
| Fsp3 | 2.184 |
| Mce-18 | 0.28 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.698 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |