| General Information | |
|---|---|
| ZINC ID | ZINC000072108633 |
| Molecular Weight (Da) | 334 |
| SMILES | CCS(=O)(=O)c1ccc2c(c1)nc(CCC(C)C)n2CC1CC1 |
| Molecular Formula | C18N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.26 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 4.293 |
| Activity (Ki) in nM | 67.608 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.43422403 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.12 |
| Xlogp3 | 3.71 |
| Wlogp | 4.85 |
| Mlogp | 3.22 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.73 |
| Esol log s | -4.08 |
| Esol solubility (mg/ml) | 2.79E-02 |
| Esol solubility (mol/l) | 8.34E-05 |
| Esol class | Moderately |
| Ali log s | -4.67 |
| Ali solubility (mg/ml) | 7.18E-03 |
| Ali solubility (mol/l) | 2.15E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 1.30E-03 |
| Silicos-it solubility (mol/l) | 3.89E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.642 |
| Logd | 3.703 |
| Logp | 3.851 |
| F (20%) | 0.02 |
| F (30%) | 0.008 |
| Mdck | 2.81E-05 |
| Ppb | 0.8742 |
| Vdss | 0.768 |
| Fu | 0.0809 |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.762 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.787 |
| Cl | 3.502 |
| T12 | 0.157 |
| H-ht | 0.796 |
| Dili | 0.857 |
| Roa | 0.188 |
| Fdamdd | 0.918 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.749 |
| Bcf | 1.193 |
| Igc50 | 4.024 |
| Lc50 | 4.473 |
| Lc50dm | 4.434 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.363 |
| Nr-er | 0.195 |
| Nr-er-lbd | 0.173 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.326 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.197 |
| Sr-mmp | 0.203 |
| Sr-p53 | 0.061 |
| Vol | 341.752 |
| Dense | 0.978 |
| Flex | 15 |
| Nstereo | 0.467 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.773 |
| Fsp3 | 2.384 |
| Mce-18 | 0.611 |
| Natural product-likeness | 41.931 |
| Alarm nmr | -1.755 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |