| General Information | |
|---|---|
| ZINC ID | ZINC000028954362 |
| Molecular Weight (Da) | 411 |
| SMILES | Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1sc(C(C)(C)C)c(C)n1CC1CC1 |
| Molecular Formula | C21F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.541 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 7.21 |
| Activity (Ki) in nM | 2.089 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 0.74301475 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.22 |
| Xlogp3 | 6.21 |
| Wlogp | 6.72 |
| Mlogp | 5.18 |
| Silicos-it log p | 7.54 |
| Consensus log p | 5.98 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000264 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 0.0000201 |
| Ali solubility (mol/l) | 0.00000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.77 |
| Silicos-it solubility (mg/ml) | 0.0000691 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.701 |
| Logd | 4.835 |
| Logp | 5.892 |
| F (20%) | 0.887 |
| F (30%) | 0.947 |
| Mdck | 9.48E-06 |
| Ppb | 1.0016 |
| Vdss | 3.004 |
| Fu | 0.0147 |
| Cyp1a2-inh | 0.293 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.736 |
| Cl | 2.488 |
| T12 | 0.014 |
| H-ht | 0.602 |
| Dili | 0.393 |
| Roa | 0.042 |
| Fdamdd | 0.717 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.529 |
| Bcf | 2.721 |
| Igc50 | 4.331 |
| Lc50 | 6.161 |
| Lc50dm | 6.196 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.162 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.518 |
| Nr-er-lbd | 0.138 |
| Nr-ppar-gamma | 0.469 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.086 |
| Vol | 397.779 |
| Dense | 1.031 |
| Flex | 0.375 |
| 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 | 0.645 |
| Synth | 2.77 |
| Fsp3 | 0.524 |
| Mce-18 | 52.5 |
| Natural product-likeness | -1.579 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |