| General Information | |
|---|---|
| ZINC ID | ZINC000064528041 |
| Molecular Weight (Da) | 598 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC[C@@H](CCNS(=O)(=O)C(F)(F)F)C1 |
| Molecular Formula | C22F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.15 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 5.243 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 147.76 |
| 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 | 1.01554131 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 2.66 |
| Xlogp3 | 4.23 |
| Wlogp | 7.79 |
| Mlogp | 2.59 |
| Silicos-it log p | 1.16 |
| Consensus log p | 3.69 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 7.38E-04 |
| Esol solubility (mol/l) | 1.24E-06 |
| Esol class | Moderately |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 5.41E-05 |
| Ali solubility (mol/l) | 9.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 6.36E-05 |
| Silicos-it solubility (mol/l) | 1.06E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| 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 | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.252 |
| Logd | 3.793 |
| Logp | 4.901 |
| F (20%) | 0.113 |
| F (30%) | 0.017 |
| Mdck | 4.62E-05 |
| Ppb | 0.9449 |
| Vdss | 0.46 |
| Fu | 0.0863 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.326 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.477 |
| Cl | 3.969 |
| T12 | 0.029 |
| H-ht | 0.988 |
| Dili | 0.995 |
| Roa | 0.041 |
| Fdamdd | 0.99 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.732 |
| Bcf | 1.034 |
| Igc50 | 3.911 |
| Lc50 | 4.65 |
| Lc50dm | 5.362 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.107 |
| Nr-aromatase | 0.422 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.088 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.795 |
| Sr-p53 | 0.016 |
| Vol | 501.916 |
| Dense | 1.19 |
| Flex | 28 |
| Nstereo | 0.321 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.398 |
| Fsp3 | 3.36 |
| Mce-18 | 0.364 |
| Natural product-likeness | 106.667 |
| Alarm nmr | -1.254 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |