| General Information | |
|---|---|
| ZINC ID | ZINC000095586875 |
| Molecular Weight (Da) | 491 |
| SMILES | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N(CCCl)CCCl)cc2)cc1 |
| Molecular Formula | C25Cl2N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.391 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 6.093 |
| Activity (Ki) in nM | 165.959 |
| 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 | 1.02023959 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.74 |
| Xlogp3 | 5.73 |
| Wlogp | 6.45 |
| Mlogp | 4.58 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.16 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 3.19E-04 |
| Esol solubility (mol/l) | 6.50E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 1.46E-04 |
| Ali solubility (mol/l) | 2.98E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.91 |
| Silicos-it solubility (mg/ml) | 6.07E-08 |
| Silicos-it solubility (mol/l) | 1.24E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.255 |
| Logd | 4.434 |
| Logp | 5.313 |
| F (20%) | 0.005 |
| F (30%) | 0.018 |
| Mdck | 2.31E-05 |
| Ppb | 1.0015 |
| Vdss | 0.652 |
| Fu | 0.0084 |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.163 |
| Cl | 9.539 |
| T12 | 0.116 |
| H-ht | 0.988 |
| Dili | 0.987 |
| Roa | 0.701 |
| Fdamdd | 0.285 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.843 |
| Bcf | 1.769 |
| Igc50 | 4.836 |
| Lc50 | 5.513 |
| Lc50dm | 5.554 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.106 |
| Nr-ahr | 0.116 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.63 |
| Nr-er-lbd | 0.131 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.247 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.811 |
| Vol | 480.064 |
| Dense | 1.021 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 8 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.325 |
| Fsp3 | 2.289 |
| Mce-18 | 0.28 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.22 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |