| General Information | |
|---|---|
| ZINC ID | ZINC000095581035 |
| Molecular Weight (Da) | 471 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 |
| Molecular Formula | C26Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.32 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.825 |
| Activity (Ki) in nM | 223.872 |
| 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 | 1.04208874 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.53 |
| Xlogp3 | 6.73 |
| Wlogp | 7.63 |
| Mlogp | 5.11 |
| Silicos-it log p | 5.17 |
| Consensus log p | 5.83 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 7.09E-05 |
| Esol solubility (mol/l) | 1.50E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 1.29E-05 |
| Ali solubility (mol/l) | 2.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.31 |
| Silicos-it solubility (mg/ml) | 2.31E-07 |
| Silicos-it solubility (mol/l) | 4.90E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.934 |
| Logd | 4.915 |
| Logp | 6.88 |
| F (20%) | 0.008 |
| F (30%) | 0.128 |
| Mdck | 7.41E-06 |
| Ppb | 1.0026 |
| Vdss | 0.679 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.344 |
| Cyp1a2-sub | 0.815 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.223 |
| Cl | 4.122 |
| T12 | 0.028 |
| H-ht | 0.174 |
| Dili | 0.988 |
| Roa | 0.663 |
| Fdamdd | 0.164 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.041 |
| Respiratory | 0.486 |
| Bcf | 2.25 |
| Igc50 | 5.111 |
| Lc50 | 6.078 |
| Lc50dm | 6.85 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.98 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.185 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.867 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.169 |
| Vol | 482.149 |
| Dense | 0.975 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.349 |
| Fsp3 | 2.183 |
| Mce-18 | 0.308 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.552 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |