| General Information | |
|---|---|
| ZINC ID | ZINC000064514113 |
| Molecular Weight (Da) | 610 |
| SMILES | CN(C)c1ncccc1S(=O)(=O)n1c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)cc2ccccc21 |
| Molecular Formula | C22F3N5O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.918 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 39 |
| LogP | 4.135 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 163.89 |
| 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 | 1.12160515 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.76 |
| Xlogp3 | 3.16 |
| Wlogp | 6.3 |
| Mlogp | 1.36 |
| Silicos-it log p | -0.51 |
| Consensus log p | 2.61 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 3.05E-03 |
| Esol solubility (mol/l) | 5.00E-06 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 3.26E-04 |
| Ali solubility (mol/l) | 5.35E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.01 |
| Silicos-it solubility (mg/ml) | 5.94E-04 |
| Silicos-it solubility (mol/l) | 9.75E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.78 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.89 |
| Logd | 3.045 |
| Logp | 4.251 |
| F (20%) | 0.018 |
| F (30%) | 0.005 |
| Mdck | 3.02E-05 |
| Ppb | 0.792 |
| Vdss | 0.808 |
| Fu | 0.2303 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.133 |
| Cyp2c19-inh | 0.563 |
| Cyp2c19-sub | 0.718 |
| Cl | 4.568 |
| T12 | 0.052 |
| H-ht | 0.975 |
| Dili | 0.996 |
| Roa | 0.057 |
| Fdamdd | 0.984 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.887 |
| Bcf | 0.794 |
| Igc50 | 3.347 |
| Lc50 | 4.574 |
| Lc50dm | 4.73 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.064 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.385 |
| Nr-er | 0.09 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.061 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.749 |
| Sr-p53 | 0.016 |
| Vol | 517.842 |
| Dense | 1.176 |
| Flex | 28 |
| Nstereo | 0.321 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.41 |
| Fsp3 | 3.133 |
| Mce-18 | 0.409 |
| Natural product-likeness | 76.645 |
| Alarm nmr | -1.271 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |