| General Information | |
|---|---|
| ZINC ID | ZINC000028862031 |
| Molecular Weight (Da) | 379 |
| SMILES | CC(C)=CCn1c(C)c(C(C)(C)C)s/c1=NS(=O)(=O)c1ccccc1 |
| Molecular Formula | C19N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.279 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 6.129 |
| Activity (Ki) in nM | 169.824 |
| 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 | 1.04060113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.71 |
| Xlogp3 | 5.41 |
| Wlogp | 5.49 |
| Mlogp | 3.54 |
| Silicos-it log p | 5.19 |
| Consensus log p | 4.67 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 9.71E-04 |
| Esol solubility (mol/l) | 2.56E-06 |
| Esol class | Moderately |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 3.66E-05 |
| Ali solubility (mol/l) | 9.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 6.44E-04 |
| Silicos-it solubility (mol/l) | 1.70E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.91 |
| Logd | 2.056 |
| Logp | 4.67 |
| F (20%) | 0.803 |
| F (30%) | 0.276 |
| Mdck | 2.12E-05 |
| Ppb | 0.9994 |
| Vdss | 1.898 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.57 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.965 |
| Cyp2c19-sub | 0.885 |
| Cl | 0.68 |
| T12 | 0.04 |
| H-ht | 0.845 |
| Dili | 0.986 |
| Roa | 0.04 |
| Fdamdd | 0.391 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.062 |
| Bcf | 1.193 |
| Igc50 | 3.557 |
| Lc50 | 4.865 |
| Lc50dm | 4.95 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.057 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.482 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.756 |
| Sr-p53 | 0.003 |
| Vol | 380.841 |
| Dense | 0.993 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.74 |
| Fsp3 | 2.787 |
| Mce-18 | 0.421 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.842 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |