| General Information | |
|---|---|
| ZINC ID | ZINC000043194047 |
| Molecular Weight (Da) | 538 |
| SMILES | COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1 |
| Molecular Formula | C22F6N2O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.527 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 3.603 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 92.37 |
| 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 | 0.842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.53 |
| Xlogp3 | 3.56 |
| Wlogp | 6.21 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.06 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00454 |
| Esol solubility (mol/l) | 0.00000843 |
| Esol class | Moderately |
| Ali log s | -5.19 |
| Ali solubility (mg/ml) | 0.00352 |
| Ali solubility (mol/l) | 0.00000653 |
| Ali class | Moderately |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 0.000135 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.56 |
| Logd | 4.074 |
| Logp | 3.995 |
| F (20%) | 0.705 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 97.39% |
| Vdss | 1.933 |
| Fu | 2.67% |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.451 |
| Cl | 7.837 |
| T12 | 0.042 |
| H-ht | 0.972 |
| Dili | 0.979 |
| Roa | 0.512 |
| Fdamdd | 0.802 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.247 |
| Bcf | 0.914 |
| Igc50 | 3.688 |
| Lc50 | 4.83 |
| Lc50dm | 6.287 |
| Nr-ar | 0.468 |
| Nr-ar-lbd | 0.057 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.113 |
| Nr-er | 0.394 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.211 |
| Sr-p53 | 0.16 |
| Vol | 463.166 |
| Dense | 1.162 |
| Flex | 0.409 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.429 |
| Synth | 2.42 |
| Fsp3 | 0.364 |
| Mce-18 | 61.2 |
| Natural product-likeness | -1.421 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |