| General Information | |
|---|---|
| ZINC ID | ZINC000007608295 |
| Molecular Weight (Da) | 419 |
| SMILES | Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.218 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.472 |
| Activity (Ki) in nM | 19.055 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.84620517 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.06 |
| Xlogp3 | 3.01 |
| Wlogp | 3.41 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.5 |
| Consensus log p | 2.85 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 0.0293 |
| Esol solubility (mol/l) | 0.0000701 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 0.0152 |
| Ali solubility (mol/l) | 0.0000363 |
| Ali class | Moderately |
| Silicos-it logsw | -4.87 |
| Silicos-it solubility (mg/ml) | 0.00569 |
| Silicos-it solubility (mol/l) | 0.0000136 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 5.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.105 |
| Logd | 3.384 |
| Logp | 3.835 |
| F (20%) | 0.005 |
| F (30%) | 0.007 |
| Mdck | 4.71E-05 |
| Ppb | 0.9317 |
| Vdss | 1.208 |
| Fu | 0.0447 |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.675 |
| Cyp2c19-sub | 0.114 |
| Cl | 3.657 |
| T12 | 0.05 |
| H-ht | 0.825 |
| Dili | 0.908 |
| Roa | 0.08 |
| Fdamdd | 0.149 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.035 |
| Bcf | 0.722 |
| Igc50 | 3.32 |
| Lc50 | 4.51 |
| Lc50dm | 5.023 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.089 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.557 |
| Sr-p53 | 0.018 |
| Vol | 411.403 |
| Dense | 1.016 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0.816 |
| Synth | 3.534 |
| Fsp3 | 0.682 |
| Mce-18 | 79.946 |
| Natural product-likeness | -1.762 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |