| General Information | |
|---|---|
| ZINC ID | ZINC000028948365 |
| Molecular Weight (Da) | 379 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1C(F)(F)F |
| Molecular Formula | C15F3N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.414 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.178 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.873048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.1 |
| Xlogp3 | 5.68 |
| Wlogp | 6.19 |
| Mlogp | 4.08 |
| Silicos-it log p | 5.86 |
| Consensus log p | 4.98 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 7.65E-04 |
| Esol solubility (mol/l) | 2.02E-06 |
| Esol class | Moderately |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 1.17E-05 |
| Ali solubility (mol/l) | 3.09E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.23 |
| Silicos-it solubility (mg/ml) | 2.25E-03 |
| Silicos-it solubility (mol/l) | 5.94E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.286 |
| Logd | 4.423 |
| Logp | 4.43 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.60E-05 |
| Ppb | 0.9869 |
| Vdss | 2.708 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.791 |
| Cyp1a2-sub | 0.864 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.848 |
| Cl | 9.892 |
| T12 | 0.032 |
| H-ht | 0.769 |
| Dili | 0.96 |
| Roa | 0.141 |
| Fdamdd | 0.183 |
| Skinsen | 0.778 |
| Ec | 0.05 |
| Ei | 0.58 |
| Respiratory | 0.964 |
| Bcf | 1.555 |
| Igc50 | 4.696 |
| Lc50 | 6.104 |
| Lc50dm | 6.161 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.676 |
| Nr-er-lbd | 0.221 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.98 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.533 |
| Vol | 333.424 |
| Dense | 1.134 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 4 |
| Synth | 0.606 |
| Fsp3 | 3.202 |
| Mce-18 | 0.467 |
| Natural product-likeness | 38.636 |
| Alarm nmr | -1.141 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |