| General Information | |
|---|---|
| ZINC ID | ZINC000082151733 |
| Molecular Weight (Da) | 461 |
| SMILES | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4nccs4)ccc32)CC1 |
| Molecular Formula | C22N4O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.587 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.179 |
| Activity (Ki) in nM | 7.762 |
| Polar Surface Area (PSA) | 121.78 |
| 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 | 0.85940533 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.19 |
| Xlogp3 | 3.48 |
| Wlogp | 4.58 |
| Mlogp | 2.09 |
| Silicos-it log p | 3.63 |
| Consensus log p | 3.39 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 0.00687 |
| Esol solubility (mol/l) | 0.0000149 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 0.000878 |
| Ali solubility (mol/l) | 0.00000191 |
| Ali class | Moderately |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 0.00085 |
| Silicos-it solubility (mol/l) | 0.00000185 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.64 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.895 |
| Logd | 2.854 |
| Logp | 3.276 |
| F (20%) | 0.005 |
| F (30%) | 0.017 |
| Mdck | 3.07E-05 |
| Ppb | 0.9429 |
| Vdss | 0.6 |
| Fu | 0.0665 |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.475 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.6 |
| Cl | 2.126 |
| T12 | 0.079 |
| H-ht | 0.88 |
| Dili | 0.978 |
| Roa | 0.079 |
| Fdamdd | 0.958 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.837 |
| Bcf | 0.249 |
| Igc50 | 2.17 |
| Lc50 | 2.982 |
| Lc50dm | 3.855 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.831 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.559 |
| Sr-p53 | 0.006 |
| Vol | 443.763 |
| Dense | 1.037 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.59 |
| Synth | 2.824 |
| Fsp3 | 0.5 |
| Mce-18 | 62.182 |
| Natural product-likeness | -1.793 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |