| General Information | |
|---|---|
| ZINC ID | ZINC000004090569 |
| Molecular Weight (Da) | 416 |
| SMILES | Cc1cc(-c2ccccc2)n(Cc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1 |
| Molecular Formula | C25N1O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.734 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.99 |
| Activity (Ki) in nM | 2691.53 |
| Polar Surface Area (PSA) | 64.52 |
| 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 | 1.145 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.61 |
| Xlogp3 | 4.44 |
| Wlogp | 5.79 |
| Mlogp | 4.31 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.6 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.00139 |
| Esol solubility (mol/l) | 0.00000335 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 0.00127 |
| Ali solubility (mol/l) | 0.00000307 |
| Ali class | Moderately |
| Silicos-it logsw | -9.28 |
| Silicos-it solubility (mg/ml) | 0.00000021 |
| Silicos-it solubility (mol/l) | 5.21E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.483 |
| Logd | 4.102 |
| Logp | 4.622 |
| F (20%) | 0.942 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.63% |
| Vdss | 0.39 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.099 |
| Cl | 2.246 |
| T12 | 0.1 |
| H-ht | 0.32 |
| Dili | 0.985 |
| Roa | 0.063 |
| Fdamdd | 0.924 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.024 |
| Bcf | 0.736 |
| Igc50 | 4.331 |
| Lc50 | 4.754 |
| Lc50dm | 4.862 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.201 |
| Nr-aromatase | 0.077 |
| Nr-er | 0.463 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.673 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.719 |
| Sr-p53 | 0.003 |
| Vol | 430.969 |
| Dense | 0.963 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.475 |
| Synth | 2.067 |
| Fsp3 | 0.08 |
| Mce-18 | 23 |
| Natural product-likeness | -1.08 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |