| General Information | |
|---|---|
| ZINC ID | ZINC000007037156 |
| Molecular Weight (Da) | 419 |
| SMILES | Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.052 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.586 |
| Activity (Ki) in nM | 33.1131 |
| 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 | 0.576 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.31 |
| Xlogp3 | 2.72 |
| Wlogp | 3.27 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.1 |
| Consensus log p | 2.74 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 0.0447 |
| Esol solubility (mol/l) | 0.000107 |
| Esol class | Soluble |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0303 |
| Ali solubility (mol/l) | 0.0000725 |
| Ali class | Moderately |
| Silicos-it logsw | -4.42 |
| Silicos-it solubility (mg/ml) | 0.016 |
| Silicos-it solubility (mol/l) | 0.0000382 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| 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 | 5.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.621 |
| Logd | 3.199 |
| Logp | 3.807 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 95.90% |
| Vdss | 1.395 |
| Fu | 1.86% |
| Cyp1a2-inh | 0.09 |
| Cyp1a2-sub | 0.066 |
| Cyp2c19-inh | 0.789 |
| Cyp2c19-sub | 0.13 |
| Cl | 5.213 |
| T12 | 0.059 |
| H-ht | 0.631 |
| Dili | 0.929 |
| Roa | 0.112 |
| Fdamdd | 0.012 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.018 |
| Bcf | 1.807 |
| Igc50 | 3.92 |
| Lc50 | 5.185 |
| Lc50dm | 5.921 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.505 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.611 |
| Sr-p53 | 0.005 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.815 |
| Synth | 3.534 |
| Fsp3 | 0.682 |
| Mce-18 | 77.189 |
| Natural product-likeness | -1.645 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |