| General Information | |
|---|---|
| ZINC ID | ZINC000040949762 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1cc(C)cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1 |
| Molecular Formula | C19N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.615 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 3.263 |
| Activity (Ki) in nM | 1.0965 |
| 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 | 0.867 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.26 |
| Xlogp3 | 3.15 |
| Wlogp | 3.04 |
| Mlogp | 2.17 |
| Silicos-it log p | 2.38 |
| Consensus log p | 2.8 |
| Esol log s | -4 |
| Esol solubility (mg/ml) | 0.0366 |
| Esol solubility (mol/l) | 0.0001 |
| Esol class | Soluble |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 0.0226 |
| Ali solubility (mol/l) | 0.000062 |
| Ali class | Moderately |
| Silicos-it logsw | -4.21 |
| Silicos-it solubility (mg/ml) | 0.0223 |
| Silicos-it solubility (mol/l) | 0.0000611 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 1 |
| Synthetic accessibility | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.603 |
| Logd | 3.696 |
| Logp | 3.625 |
| F (20%) | 0.978 |
| F (30%) | 0.045 |
| Mdck | - |
| Ppb | 95.15% |
| Vdss | 0.788 |
| Fu | 4.74% |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.647 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.916 |
| Cl | 6.564 |
| T12 | 0.131 |
| H-ht | 0.882 |
| Dili | 0.934 |
| Roa | 0.219 |
| Fdamdd | 0.08 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.367 |
| Bcf | 0.601 |
| Igc50 | 3.83 |
| Lc50 | 3.881 |
| Lc50dm | 3.69 |
| Nr-ar | 0.375 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.054 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.162 |
| Sr-mmp | 0.248 |
| Sr-p53 | 0.008 |
| Vol | 367.838 |
| Dense | 0.99 |
| Flex | 0.19 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.829 |
| Synth | 2.074 |
| Fsp3 | 0.632 |
| Mce-18 | 50.258 |
| Natural product-likeness | -1.569 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |