| General Information | |
|---|---|
| ZINC ID | ZINC000101393821 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.501 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.797 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.8629722 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 0 |
| Xlogp3 | 3.31 |
| Wlogp | 3.66 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.91 |
| Consensus log p | 2.43 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 0.0185 |
| Esol solubility (mol/l) | 0.0000441 |
| Esol class | Moderately |
| Ali log s | -4.75 |
| Ali solubility (mg/ml) | 0.00745 |
| Ali solubility (mol/l) | 0.0000177 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00161 |
| Silicos-it solubility (mol/l) | 0.00000383 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| 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 | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.105 |
| Logd | 3.676 |
| Logp | 4.031 |
| F (20%) | 0.013 |
| F (30%) | 0.043 |
| Mdck | - |
| Ppb | 96.89% |
| Vdss | 0.457 |
| Fu | 3.40% |
| Cyp1a2-inh | 0.063 |
| Cyp1a2-sub | 0.233 |
| Cyp2c19-inh | 0.689 |
| Cyp2c19-sub | 0.811 |
| Cl | 3.997 |
| T12 | 0.171 |
| H-ht | 0.355 |
| Dili | 0.977 |
| Roa | 0.029 |
| Fdamdd | 0.907 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.023 |
| Bcf | 0.639 |
| Igc50 | 4.133 |
| Lc50 | 4.972 |
| Lc50dm | 5.586 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.484 |
| Nr-er | 0.175 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.685 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.702 |
| Sr-p53 | 0.012 |
| Vol | 419.96 |
| Dense | 1.001 |
| Flex | 0.217 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.813 |
| Synth | 4.144 |
| Fsp3 | 0.682 |
| Mce-18 | 100.649 |
| Natural product-likeness | -0.785 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |