| General Information | |
|---|---|
| ZINC ID | ZINC000261159212 |
| Molecular Weight (Da) | 593 |
| SMILES | O=S(=O)(N[C@@H]1CC[C@@H](CNS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |
| Molecular Formula | C20Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.264 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 5.324 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 151.62 |
| 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 | 0.74724078 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.52 |
| Xlogp3 | 4.25 |
| Wlogp | 8.51 |
| Mlogp | 2.49 |
| Silicos-it log p | 2.28 |
| Consensus log p | 4.01 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 8.44E-04 |
| Esol solubility (mol/l) | 1.42E-06 |
| Esol class | Moderately |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 4.24E-05 |
| Ali solubility (mol/l) | 7.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 7.59E-06 |
| Silicos-it solubility (mol/l) | 1.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| 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 | 3 |
| Synthetic accessibility | 4.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.403 |
| Logd | 3.066 |
| Logp | 4.932 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 4.79E-05 |
| Ppb | 0.9793 |
| Vdss | 0.554 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.209 |
| Cyp1a2-sub | 0.518 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.809 |
| Cl | 1.546 |
| T12 | 0.011 |
| H-ht | 0.929 |
| Dili | 0.995 |
| Roa | 0.307 |
| Fdamdd | 0.991 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.833 |
| Bcf | 0.458 |
| Igc50 | 3.623 |
| Lc50 | 3.927 |
| Lc50dm | 5.127 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.091 |
| Nr-er | 0.101 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.631 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.418 |
| Sr-p53 | 0.004 |
| Vol | 482.731 |
| Dense | 1.226 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.451 |
| Fsp3 | 2.793 |
| Mce-18 | 0.4 |
| Natural product-likeness | 68 |
| Alarm nmr | -1.49 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |