| General Information | |
|---|---|
| ZINC ID | ZINC000029046431 |
| Molecular Weight (Da) | 422 |
| SMILES | CCNCCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.209 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 3.273 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 81.6 |
| 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 | 0.69621372 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.69 |
| Xlogp3 | 3.21 |
| Wlogp | 4.61 |
| Mlogp | 2.48 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.54 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 3.26E-02 |
| Esol solubility (mol/l) | 7.73E-05 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 1.07E-02 |
| Ali solubility (mol/l) | 2.54E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 1.38E-04 |
| Silicos-it solubility (mol/l) | 3.28E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 2 |
| Synthetic accessibility | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.143 |
| Logd | 2.155 |
| Logp | 2.126 |
| F (20%) | 0.004 |
| F (30%) | 0.037 |
| Mdck | 1.08E-05 |
| Ppb | 0.4621 |
| Vdss | 1.6 |
| Fu | 0.6755 |
| Cyp1a2-inh | 0.061 |
| Cyp1a2-sub | 0.487 |
| Cyp2c19-inh | 0.213 |
| Cyp2c19-sub | 0.718 |
| Cl | 4.509 |
| T12 | 0.058 |
| H-ht | 0.873 |
| Dili | 0.601 |
| Roa | 0.09 |
| Fdamdd | 0.876 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.837 |
| Bcf | 0.919 |
| Igc50 | 3.288 |
| Lc50 | 3.909 |
| Lc50dm | 4.041 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.186 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.496 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.092 |
| Sr-mmp | 0.252 |
| Sr-p53 | 0.009 |
| Vol | 430.723 |
| Dense | 0.978 |
| Flex | 18 |
| Nstereo | 0.5 |
| 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 | 0.66 |
| Fsp3 | 2.683 |
| Mce-18 | 0.682 |
| Natural product-likeness | 47.676 |
| Alarm nmr | -1.575 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |