| General Information | |
|---|---|
| ZINC ID | ZINC000064514111 |
| Molecular Weight (Da) | 567 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1cccnc1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C20F3N4O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.175 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 3.431 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 160.65 |
| 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 | 1.12165641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.39 |
| Xlogp3 | 2.7 |
| Wlogp | 6.24 |
| Mlogp | 1.02 |
| Silicos-it log p | -0.23 |
| Consensus log p | 2.42 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 8.30E-03 |
| Esol solubility (mol/l) | 1.46E-05 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 1.06E-03 |
| Ali solubility (mol/l) | 1.88E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 6.26E-04 |
| Silicos-it solubility (mol/l) | 1.10E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.258 |
| Logd | 2.686 |
| Logp | 3.983 |
| F (20%) | 0.01 |
| F (30%) | 0.108 |
| Mdck | 2.42E-05 |
| Ppb | 0.8108 |
| Vdss | 0.715 |
| Fu | 0.2117 |
| Cyp1a2-inh | 0.181 |
| Cyp1a2-sub | 0.166 |
| Cyp2c19-inh | 0.484 |
| Cyp2c19-sub | 0.273 |
| Cl | 4.75 |
| T12 | 0.06 |
| H-ht | 0.98 |
| Dili | 0.996 |
| Roa | 0.02 |
| Fdamdd | 0.987 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.938 |
| Bcf | 0.726 |
| Igc50 | 3.232 |
| Lc50 | 4.345 |
| Lc50dm | 4.597 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.502 |
| Nr-er | 0.058 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.539 |
| Sr-p53 | 0.005 |
| Vol | 472.253 |
| Dense | 1.199 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.463 |
| Fsp3 | 2.903 |
| Mce-18 | 0.35 |
| Natural product-likeness | 73.481 |
| Alarm nmr | -1.314 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |