| General Information | |
|---|---|
| ZINC ID | ZINC000028954366 |
| Molecular Weight (Da) | 440 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cc(C(F)(F)F)ccc2N(C)C)n1CC1CC1 |
| Molecular Formula | C22F3N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.928 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.886 |
| Activity (Ki) in nM | 7.244 |
| Polar Surface Area (PSA) | 65.84 |
| 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 | 0.61790859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.09 |
| Xlogp3 | 5.97 |
| Wlogp | 6.48 |
| Mlogp | 4 |
| Silicos-it log p | 6.74 |
| Consensus log p | 5.45 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 3.22E-04 |
| Esol solubility (mol/l) | 7.32E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 3.27E-05 |
| Ali solubility (mol/l) | 7.43E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 1.49E-04 |
| Silicos-it solubility (mol/l) | 3.38E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 0 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.815 |
| Logd | 4.541 |
| Logp | 5.987 |
| F (20%) | 0.1 |
| F (30%) | 0.938 |
| Mdck | 1.03E-05 |
| Ppb | 0.9893 |
| Vdss | 3.472 |
| Fu | 0.0138 |
| Cyp1a2-inh | 0.442 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.906 |
| Cl | 3.434 |
| T12 | 0.018 |
| H-ht | 0.597 |
| Dili | 0.432 |
| Roa | 0.123 |
| Fdamdd | 0.812 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.715 |
| Bcf | 2.519 |
| Igc50 | 4.219 |
| Lc50 | 6.285 |
| Lc50dm | 6.265 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.576 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.741 |
| Nr-er-lbd | 0.257 |
| Nr-ppar-gamma | 0.813 |
| Sr-are | 0.785 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.061 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.676 |
| Vol | 426.072 |
| Dense | 1.031 |
| Flex | 16 |
| Nstereo | 0.438 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.64 |
| Fsp3 | 2.918 |
| Mce-18 | 0.545 |
| Natural product-likeness | 54.412 |
| Alarm nmr | -1.609 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |