| General Information | |
|---|---|
| ZINC ID | ZINC000095559789 |
| Molecular Weight (Da) | 399 |
| SMILES | CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2 |
| Molecular Formula | C20F2N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.033 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.126 |
| Activity (Ki) in nM | 4.677 |
| Polar Surface Area (PSA) | 77.65 |
| 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 | 0.60255098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.43 |
| Xlogp3 | 5.17 |
| Wlogp | 5.14 |
| Mlogp | 3.43 |
| Silicos-it log p | 5.66 |
| Consensus log p | 4.57 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 0.00196 |
| Esol solubility (mol/l) | 0.00000491 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000113 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.54 |
| Silicos-it solubility (mg/ml) | 0.00116 |
| Silicos-it solubility (mol/l) | 0.00000292 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.857 |
| Logd | 3.983 |
| Logp | 4.517 |
| F (20%) | 0.406 |
| F (30%) | 0.542 |
| Mdck | 1.21E-05 |
| Ppb | 0.9792 |
| Vdss | 1.182 |
| Fu | 0.0298 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.808 |
| Cl | 3.431 |
| T12 | 0.044 |
| H-ht | 0.704 |
| Dili | 0.354 |
| Roa | 0.907 |
| Fdamdd | 0.869 |
| Skinsen | 0.415 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.433 |
| Bcf | 1.095 |
| Igc50 | 3.462 |
| Lc50 | 4.723 |
| Lc50dm | 4.876 |
| Nr-ar | 0.696 |
| Nr-ar-lbd | 0.291 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.11 |
| Nr-er | 0.144 |
| Nr-er-lbd | 0.64 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.426 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.664 |
| Sr-p53 | 0.035 |
| Vol | 388.479 |
| Dense | 1.025 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.789 |
| Synth | 2.663 |
| Fsp3 | 0.7 |
| Mce-18 | 55.647 |
| Natural product-likeness | -1.847 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |