| General Information | |
|---|---|
| ZINC ID | ZINC000095562595 |
| Molecular Weight (Da) | 413 |
| SMILES | CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2 |
| Molecular Formula | C21F2N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.456 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.128 |
| Activity (Ki) in nM | 128.825 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.60065454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.58 |
| Xlogp3 | 5.5 |
| Wlogp | 5.49 |
| Mlogp | 3.65 |
| Silicos-it log p | 6.04 |
| Consensus log p | 4.85 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 1.04E-03 |
| Esol solubility (mol/l) | 2.52E-06 |
| Esol class | Moderately |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 5.32E-05 |
| Ali solubility (mol/l) | 1.29E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 4.07E-04 |
| Silicos-it solubility (mol/l) | 9.86E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.794 |
| Logd | 4.251 |
| Logp | 4.732 |
| F (20%) | 0.226 |
| F (30%) | 0.37 |
| Mdck | 1.10E-05 |
| Ppb | 0.982 |
| Vdss | 1.344 |
| Fu | 0.0365 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.856 |
| Cl | 3.43 |
| T12 | 0.045 |
| H-ht | 0.475 |
| Dili | 0.314 |
| Roa | 0.74 |
| Fdamdd | 0.833 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.835 |
| Bcf | 1.209 |
| Igc50 | 3.033 |
| Lc50 | 4.675 |
| Lc50dm | 5.408 |
| Nr-ar | 0.724 |
| Nr-ar-lbd | 0.114 |
| Nr-ahr | 0.821 |
| Nr-aromatase | 0.292 |
| Nr-er | 0.102 |
| Nr-er-lbd | 0.564 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.09 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.013 |
| Vol | 405.775 |
| Dense | 1.016 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.74 |
| Fsp3 | 3.087 |
| Mce-18 | 0.714 |
| Natural product-likeness | 61.111 |
| Alarm nmr | -1.113 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |