| General Information | |
|---|---|
| ZINC ID | ZINC000040423868 |
| Molecular Weight (Da) | 401 |
| SMILES | C[C@@H]1CN(C(=O)C2CCCCC2)CCN1S(=O)(=O)c1cccc2ccccc12 |
| Molecular Formula | C22N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.401 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.576 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.98881197 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.54 |
| Xlogp3 | 4.11 |
| Wlogp | 3.96 |
| Mlogp | 2.64 |
| Silicos-it log p | 2.47 |
| Consensus log p | 3.34 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00489 |
| Esol solubility (mol/l) | 0.0000122 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 0.00251 |
| Ali solubility (mol/l) | 0.00000626 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 0.00229 |
| Silicos-it solubility (mol/l) | 0.00000571 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.816 |
| Logd | 3.787 |
| Logp | 4.311 |
| F (20%) | 0.016 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 98.20% |
| Vdss | 0.531 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.182 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.887 |
| Cl | 2.848 |
| T12 | 0.087 |
| H-ht | 0.956 |
| Dili | 0.982 |
| Roa | 0.088 |
| Fdamdd | 0.838 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.603 |
| Bcf | 1.096 |
| Igc50 | 4.637 |
| Lc50 | 5.104 |
| Lc50dm | 4.536 |
| Nr-ar | 0.065 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.267 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.788 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.265 |
| Sr-mmp | 0.611 |
| Sr-p53 | 0.077 |
| Vol | 405.897 |
| Dense | 0.986 |
| Flex | 0.154 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.79 |
| Synth | 2.633 |
| Fsp3 | 0.5 |
| Mce-18 | 82.939 |
| Natural product-likeness | -1.359 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |