| General Information | |
|---|---|
| ZINC ID | ZINC000028862071 |
| Molecular Weight (Da) | 415 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NS(=O)(=O)c2ccc3ccccc3c2)n1CC1CC1 |
| Molecular Formula | C22N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.553 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.392 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 88.05 |
| 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 | 1.10294735 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.7 |
| Xlogp3 | 5.9 |
| Wlogp | 6.03 |
| Mlogp | 3.69 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.04 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 2.65E-04 |
| Esol solubility (mol/l) | 6.40E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 1.24E-05 |
| Ali solubility (mol/l) | 3.00E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 2.94E-05 |
| Silicos-it solubility (mol/l) | 7.10E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.661 |
| Logd | 2.479 |
| Logp | 5.231 |
| F (20%) | 0.355 |
| F (30%) | 0.545 |
| Mdck | 1.53E-05 |
| Ppb | 0.9993 |
| Vdss | 0.898 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.602 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.806 |
| Cl | 0.901 |
| T12 | 0.032 |
| H-ht | 0.206 |
| Dili | 0.98 |
| Roa | 0.06 |
| Fdamdd | 0.953 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.09 |
| Bcf | 2.345 |
| Igc50 | 4.566 |
| Lc50 | 5.306 |
| Lc50dm | 4.729 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.148 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.194 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.663 |
| Sr-are | 0.702 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.006 |
| Vol | 412.979 |
| Dense | 1.003 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.603 |
| Fsp3 | 2.674 |
| Mce-18 | 0.409 |
| Natural product-likeness | 57.032 |
| Alarm nmr | -1.272 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |