| General Information | |
|---|---|
| ZINC ID | ZINC000299838313 |
| Molecular Weight (Da) | 436 |
| SMILES | CN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2(O)CCOCC2)C1 |
| Molecular Formula | C22N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.822 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 2.018 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 93.04 |
| 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 | 0.63582372 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.17 |
| Xlogp3 | 2.05 |
| Wlogp | 2.95 |
| Mlogp | 1.68 |
| Silicos-it log p | 2.51 |
| Consensus log p | 2.47 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 9.57E-02 |
| Esol solubility (mol/l) | 2.20E-04 |
| Esol class | Soluble |
| Ali log s | -3.63 |
| Ali solubility (mg/ml) | 1.02E-01 |
| Ali solubility (mol/l) | 2.33E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 7.15E-03 |
| Silicos-it solubility (mol/l) | 1.64E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.5 |
| 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 | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.914 |
| Logd | 1.7 |
| Logp | 1.628 |
| F (20%) | 0.044 |
| F (30%) | 0.003 |
| Mdck | 1.30E-05 |
| Ppb | 0.4193 |
| Vdss | 3.202 |
| Fu | 0.6966 |
| Cyp1a2-inh | 0.009 |
| Cyp1a2-sub | 0.103 |
| Cyp2c19-inh | 0.08 |
| Cyp2c19-sub | 0.886 |
| Cl | 7.221 |
| T12 | 0.123 |
| H-ht | 0.895 |
| Dili | 0.982 |
| Roa | 0.522 |
| Fdamdd | 0.851 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.454 |
| Bcf | 0.076 |
| Igc50 | 2.027 |
| Lc50 | 2.539 |
| Lc50dm | 3.459 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.14 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.076 |
| Sr-p53 | 0.011 |
| Vol | 430.957 |
| Dense | 1.01 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.776 |
| Fsp3 | 3.103 |
| Mce-18 | 0.682 |
| Natural product-likeness | 68.108 |
| Alarm nmr | -0.96 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |