| General Information | |
|---|---|
| ZINC ID | ZINC000095562946 |
| Molecular Weight (Da) | 363 |
| SMILES | CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)NCC1CC1)C(C)(C)CC2 |
| Molecular Formula | C20N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.898 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.921 |
| Activity (Ki) in nM | 6.457 |
| Polar Surface Area (PSA) | 86.44 |
| 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 | 0.61687666 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.44 |
| Xlogp3 | 4.91 |
| Wlogp | 4.23 |
| Mlogp | 3.21 |
| Silicos-it log p | 5.59 |
| Consensus log p | 4.28 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00573 |
| Esol solubility (mol/l) | 0.0000158 |
| Esol class | Moderately |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 0.000125 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000534 |
| Silicos-it solubility (mol/l) | 0.00000147 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.239 |
| Logd | 4.584 |
| Logp | 5.198 |
| F (20%) | 0.014 |
| F (30%) | 0.004 |
| Mdck | 1.54E-05 |
| Ppb | 0.9892 |
| Vdss | 0.994 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.532 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.776 |
| Cl | 2.62 |
| T12 | 0.074 |
| H-ht | 0.28 |
| Dili | 0.119 |
| Roa | 0.32 |
| Fdamdd | 0.281 |
| Skinsen | 0.314 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.795 |
| Bcf | 1.529 |
| Igc50 | 3.473 |
| Lc50 | 4.757 |
| Lc50dm | 5.193 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.852 |
| Nr-aromatase | 0.142 |
| Nr-er | 0.091 |
| Nr-er-lbd | 0.319 |
| Nr-ppar-gamma | 0.855 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.42 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.011 |
| Vol | 376.344 |
| Dense | 0.962 |
| Flex | 0.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.811 |
| Synth | 2.854 |
| Fsp3 | 0.7 |
| Mce-18 | 51.765 |
| Natural product-likeness | -0.933 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |