| General Information | |
|---|---|
| ZINC ID | ZINC000028954364 |
| Molecular Weight (Da) | 427 |
| SMILES | COc1ccc(C(F)(F)F)cc1C(=O)/N=c1sc(C(C)(C)C)c(C)n1CC1CC1 |
| Molecular Formula | C21F3N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.963 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.707 |
| Activity (Ki) in nM | 0.617 |
| Polar Surface Area (PSA) | 71.83 |
| 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 | 0.67306965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.25 |
| Xlogp3 | 5.82 |
| Wlogp | 6.42 |
| Mlogp | 4.59 |
| Silicos-it log p | 7.1 |
| Consensus log p | 5.64 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 0.000457 |
| Esol solubility (mol/l) | 0.00000107 |
| Esol class | Moderately |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 0.000034 |
| Ali solubility (mol/l) | 7.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.5 |
| Silicos-it solubility (mg/ml) | 0.000135 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 1 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.467 |
| Logd | 4.485 |
| Logp | 5.48 |
| F (20%) | 0.897 |
| F (30%) | 0.913 |
| Mdck | 1.06E-05 |
| Ppb | 0.9979 |
| Vdss | 3.784 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.359 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.822 |
| Cl | 3.631 |
| T12 | 0.02 |
| H-ht | 0.509 |
| Dili | 0.319 |
| Roa | 0.068 |
| Fdamdd | 0.774 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.553 |
| Bcf | 2.484 |
| Igc50 | 4.143 |
| Lc50 | 6.31 |
| Lc50dm | 6.36 |
| Nr-ar | 0.219 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.354 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.508 |
| Nr-er-lbd | 0.132 |
| Nr-ppar-gamma | 0.448 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.879 |
| Sr-p53 | 0.248 |
| Vol | 406.57 |
| Dense | 1.048 |
| Flex | 0.438 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.663 |
| Synth | 2.752 |
| Fsp3 | 0.524 |
| Mce-18 | 52.5 |
| Natural product-likeness | -1.447 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |