| General Information | |
|---|---|
| ZINC ID | ZINC000095585937 |
| Molecular Weight (Da) | 459 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1 |
| Molecular Formula | C28N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.609 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 5.882 |
| Activity (Ki) in nM | 190.546 |
| 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 | 1.12424445 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.78 |
| Xlogp3 | 6.16 |
| Wlogp | 6.85 |
| Mlogp | 4.6 |
| Silicos-it log p | 4.81 |
| Consensus log p | 5.24 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 1.58E-04 |
| Esol solubility (mol/l) | 3.44E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 4.89E-05 |
| Ali solubility (mol/l) | 1.07E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.96 |
| Silicos-it solubility (mg/ml) | 4.98E-08 |
| Silicos-it solubility (mol/l) | 1.09E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.349 |
| Logd | 4.919 |
| Logp | 6.192 |
| F (20%) | 0.953 |
| F (30%) | 0.456 |
| Mdck | 1.45E-05 |
| Ppb | 0.9958 |
| Vdss | 0.44 |
| Fu | 0.0078 |
| Cyp1a2-inh | 0.497 |
| Cyp1a2-sub | 0.628 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.064 |
| Cl | 11.079 |
| T12 | 0.053 |
| H-ht | 0.531 |
| Dili | 0.988 |
| Roa | 0.139 |
| Fdamdd | 0.469 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.54 |
| Respiratory | 0.331 |
| Bcf | 2.63 |
| Igc50 | 5.223 |
| Lc50 | 6.032 |
| Lc50dm | 6.78 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.43 |
| Nr-aromatase | 0.981 |
| Nr-er | 0.695 |
| Nr-er-lbd | 0.096 |
| Nr-ppar-gamma | 0.044 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.652 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.581 |
| Vol | 487.7 |
| Dense | 0.94 |
| Flex | 25 |
| Nstereo | 0.36 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.305 |
| Fsp3 | 2.117 |
| Mce-18 | 0.214 |
| Natural product-likeness | 23 |
| Alarm nmr | -1.312 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |