| General Information | |
|---|---|
| ZINC ID | ZINC000064527540 |
| Molecular Weight (Da) | 600 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(O)(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C21F4N3O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.914 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 3.526 |
| Activity (Ki) in nM | 0.2 |
| Polar Surface Area (PSA) | 167.99 |
| 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 | 0.97512072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.26 |
| Xlogp3 | 2.81 |
| Wlogp | 6.51 |
| Mlogp | 1.61 |
| Silicos-it log p | 0.28 |
| Consensus log p | 2.7 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 4.85E-03 |
| Esol solubility (mol/l) | 8.09E-06 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 6.07E-04 |
| Ali solubility (mol/l) | 1.01E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 3.70E-04 |
| Silicos-it solubility (mol/l) | 6.17E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.616 |
| Logd | 2.398 |
| Logp | 3.837 |
| F (20%) | 0.072 |
| F (30%) | 0.003 |
| Mdck | 3.94E-05 |
| Ppb | 0.9294 |
| Vdss | 0.545 |
| Fu | 0.118 |
| Cyp1a2-inh | 0.094 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.258 |
| Cyp2c19-sub | 0.161 |
| Cl | 5.48 |
| T12 | 0.037 |
| H-ht | 0.978 |
| Dili | 0.994 |
| Roa | 0.029 |
| Fdamdd | 0.972 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.953 |
| Bcf | 0.638 |
| Igc50 | 2.775 |
| Lc50 | 4.119 |
| Lc50dm | 4.808 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.049 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.349 |
| Nr-er | 0.073 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.732 |
| Sr-p53 | 0.021 |
| Vol | 493.41 |
| Dense | 1.214 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.396 |
| Fsp3 | 3.064 |
| Mce-18 | 0.333 |
| Natural product-likeness | 80.143 |
| Alarm nmr | -1.012 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |