| General Information | |
|---|---|
| ZINC ID | ZINC000095586066 |
| Molecular Weight (Da) | 401 |
| SMILES | CCN(CC)c1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C23N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 5.279 |
| Activity (Ki) in nM | 501.187 |
| 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 | 0.91795808 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.52 |
| Xlogp3 | 5.05 |
| Wlogp | 5.9 |
| Mlogp | 3.58 |
| Silicos-it log p | 3.74 |
| Consensus log p | 4.36 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00203 |
| Esol solubility (mol/l) | 0.00000508 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000605 |
| Ali solubility (mol/l) | 0.00000151 |
| Ali class | Moderately |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 0.0000432 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.851 |
| Logd | 4.602 |
| Logp | 5.761 |
| F (20%) | 0.028 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 99.23% |
| Vdss | 0.695 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.28 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.524 |
| Cl | 8.98 |
| T12 | 0.043 |
| H-ht | 0.925 |
| Dili | 0.978 |
| Roa | 0.175 |
| Fdamdd | 0.213 |
| Skinsen | 0.048 |
| Ec | 0.004 |
| Ei | 0.149 |
| Respiratory | 0.75 |
| Bcf | 2.017 |
| Igc50 | 5.035 |
| Lc50 | 5.715 |
| Lc50dm | 6.397 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.144 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.511 |
| Nr-er-lbd | 0.128 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.734 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.061 |
| Vol | 422.959 |
| Dense | 0.946 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.628 |
| Synth | 2.166 |
| Fsp3 | 0.478 |
| Mce-18 | 43.588 |
| Natural product-likeness | -1.63 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |