| General Information | |
|---|---|
| ZINC ID | ZINC000049878031 |
| Molecular Weight (Da) | 536 |
| SMILES | COc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1 |
| Molecular Formula | C23F6N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.784 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 4.074 |
| Activity (Ki) in nM | 0.5012 |
| Polar Surface Area (PSA) | 75.3 |
| 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 | 0.932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.04 |
| Xlogp3 | 3.93 |
| Wlogp | 6.99 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.03 |
| Consensus log p | 4.48 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 0.00234 |
| Esol solubility (mol/l) | 0.00000436 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.0033 |
| Ali solubility (mol/l) | 0.00000616 |
| Ali class | Moderately |
| Silicos-it logsw | -6.62 |
| Silicos-it solubility (mg/ml) | 0.000129 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.177 |
| Logd | 4.268 |
| Logp | 4.533 |
| F (20%) | 0.004 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 98.50% |
| Vdss | 2.692 |
| Fu | 1.39% |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.861 |
| Cl | 6.395 |
| T12 | 0.013 |
| H-ht | 0.987 |
| Dili | 0.963 |
| Roa | 0.669 |
| Fdamdd | 0.897 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.883 |
| Bcf | 1.263 |
| Igc50 | 4.075 |
| Lc50 | 5.651 |
| Lc50dm | 6.771 |
| Nr-ar | 0.209 |
| Nr-ar-lbd | 0.076 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.625 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.857 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.513 |
| Vol | 465.752 |
| Dense | 1.151 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.533 |
| Synth | 3.24 |
| Fsp3 | 0.435 |
| Mce-18 | 106.152 |
| Natural product-likeness | -1.306 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |