| General Information | |
|---|---|
| ZINC ID | ZINC000029038100 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCC(O)CC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.71 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 2.309 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 86.3 |
| 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 | 0.78706079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.12 |
| Xlogp3 | 3.17 |
| Wlogp | 3.11 |
| Mlogp | 2.29 |
| Silicos-it log p | 1.92 |
| Consensus log p | 2.72 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.95E-02 |
| Esol solubility (mol/l) | 4.64E-05 |
| Esol class | Moderately |
| Ali log s | -4.65 |
| Ali solubility (mg/ml) | 9.35E-03 |
| Ali solubility (mol/l) | 2.22E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.85 |
| Silicos-it solubility (mg/ml) | 5.90E-02 |
| Silicos-it solubility (mol/l) | 1.40E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.61 |
| 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 | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.155 |
| Logd | 2.806 |
| Logp | 3.035 |
| F (20%) | 0.307 |
| F (30%) | 0.264 |
| Mdck | 1.27E-05 |
| Ppb | 0.9285 |
| Vdss | 1.32 |
| Fu | 0.0856 |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.766 |
| Cyp2c19-inh | 0.41 |
| Cyp2c19-sub | 0.837 |
| Cl | 3.649 |
| T12 | 0.09 |
| H-ht | 0.639 |
| Dili | 0.922 |
| Roa | 0.018 |
| Fdamdd | 0.572 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.412 |
| Bcf | 0.316 |
| Igc50 | 3.145 |
| Lc50 | 2.979 |
| Lc50dm | 3.574 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.037 |
| Nr-aromatase | 0.74 |
| Nr-er | 0.192 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.265 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.531 |
| Sr-p53 | 0.006 |
| Vol | 419.96 |
| Dense | 1.001 |
| Flex | 26 |
| Nstereo | 0.154 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.816 |
| Fsp3 | 3.02 |
| Mce-18 | 0.682 |
| Natural product-likeness | 90.162 |
| Alarm nmr | -1.406 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |