| General Information | |
|---|---|
| ZINC ID | ZINC000040951990 |
| Molecular Weight (Da) | 463 |
| SMILES | O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@H]1c1ccccc1 |
| Molecular Formula | C27N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.266 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 4.811 |
| Activity (Ki) in nM | 602.56 |
| 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 | 0.94585281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.75 |
| Xlogp3 | 5.2 |
| Wlogp | 4.99 |
| Mlogp | 3.46 |
| Silicos-it log p | 3.5 |
| Consensus log p | 4.18 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 0.000449 |
| Esol solubility (mol/l) | 0.00000097 |
| Esol class | Poorly sol |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000214 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 0.0000225 |
| Silicos-it solubility (mol/l) | 4.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.699 |
| Logd | 4.383 |
| Logp | 5.451 |
| F (20%) | 0.777 |
| F (30%) | 0.33 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 0.56 |
| Fu | 0.62% |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.65 |
| Cl | 2.806 |
| T12 | 0.052 |
| H-ht | 0.976 |
| Dili | 0.984 |
| Roa | 0.545 |
| Fdamdd | 0.876 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.583 |
| Bcf | 1.411 |
| Igc50 | 5.04 |
| Lc50 | 5.718 |
| Lc50dm | 4.326 |
| Nr-ar | 0.201 |
| Nr-ar-lbd | 0.171 |
| Nr-ahr | 0.261 |
| Nr-aromatase | 0.453 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.15 |
| Sr-mmp | 0.778 |
| Sr-p53 | 0.116 |
| Vol | 475.911 |
| Dense | 0.971 |
| Flex | 0.156 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.549 |
| Synth | 2.674 |
| Fsp3 | 0.37 |
| Mce-18 | 95.595 |
| Natural product-likeness | -1.294 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |