| General Information | |
|---|---|
| ZINC ID | ZINC000072125170 |
| Molecular Weight (Da) | 471 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O |
| Molecular Formula | C24N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.469 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.053 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 99.27 |
| 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 | 0.9715265 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.39 |
| Xlogp3 | 1.76 |
| Wlogp | 2.03 |
| Mlogp | 1.1 |
| Silicos-it log p | 2.58 |
| Consensus log p | 2.17 |
| Esol log s | -3.67 |
| Esol solubility (mg/ml) | 9.98E-02 |
| Esol solubility (mol/l) | 2.12E-04 |
| Esol class | Soluble |
| Ali log s | -3.46 |
| Ali solubility (mg/ml) | 1.62E-01 |
| Ali solubility (mol/l) | 3.45E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 3.88E-04 |
| Silicos-it solubility (mol/l) | 8.24E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.881 |
| Logd | 2.514 |
| Logp | 2.258 |
| F (20%) | 0.891 |
| F (30%) | 0.022 |
| Mdck | 1.09E-05 |
| Ppb | 0.7373 |
| Vdss | 2.112 |
| Fu | 0.2439 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.11 |
| Cyp2c19-inh | 0.274 |
| Cyp2c19-sub | 0.134 |
| Cl | 5.207 |
| T12 | 0.776 |
| H-ht | 0.886 |
| Dili | 0.898 |
| Roa | 0.03 |
| Fdamdd | 0.067 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.154 |
| Bcf | 0.55 |
| Igc50 | 3.682 |
| Lc50 | 4.072 |
| Lc50dm | 4.119 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.073 |
| Nr-er-lbd | 0.671 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.048 |
| Sr-p53 | 0.252 |
| Vol | 466 |
| Dense | 1.009 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.569 |
| Fsp3 | 2.811 |
| Mce-18 | 0.417 |
| Natural product-likeness | 55.882 |
| Alarm nmr | -1.472 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |