| General Information | |
|---|---|
| ZINC ID | ZINC000028898499 |
| Molecular Weight (Da) | 620 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C22F7N1O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.731 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 39 |
| LogP | 6.615 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.88 |
| Xlogp3 | 5.01 |
| Wlogp | 10.76 |
| Mlogp | 4.25 |
| Silicos-it log p | 4.06 |
| Consensus log p | 5.39 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000161 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.68 |
| Ali solubility (mg/ml) | 0.0000129 |
| Ali solubility (mol/l) | 2.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.42 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 3.82E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.743 |
| Logd | 3.461 |
| Logp | 5.295 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 98.69% |
| Vdss | 0.402 |
| Fu | 1.26% |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.526 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.912 |
| Cl | 1.427 |
| T12 | 0.004 |
| H-ht | 0.966 |
| Dili | 0.999 |
| Roa | 0.216 |
| Fdamdd | 0.992 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.361 |
| Bcf | 0.474 |
| Igc50 | 4.103 |
| Lc50 | 4.005 |
| Lc50dm | 5.648 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.061 |
| Nr-aromatase | 0.295 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.771 |
| Sr-p53 | 0.004 |
| Vol | 501.409 |
| Dense | 1.235 |
| Flex | 0.375 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.372 |
| Synth | 3.237 |
| Fsp3 | 0.182 |
| Mce-18 | 64 |
| Natural product-likeness | -1.254 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |