| General Information | |
|---|---|
| ZINC ID | ZINC000049771353 |
| Molecular Weight (Da) | 608 |
| SMILES | NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 |
| Molecular Formula | C20Cl1F4N3O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.119 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 3.483 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 168.85 |
| 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 | 0.94530218 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.07 |
| Xlogp3 | 2.57 |
| Wlogp | 7.02 |
| Mlogp | 1.71 |
| Silicos-it log p | 1.61 |
| Consensus log p | 3 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 8.11E-03 |
| Esol solubility (mol/l) | 1.33E-05 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 1.05E-03 |
| Ali solubility (mol/l) | 1.72E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 2.57E-05 |
| Silicos-it solubility (mol/l) | 4.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.905 |
| Logd | 1.98 |
| Logp | 3.322 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 3.08E-05 |
| Ppb | 0.9496 |
| Vdss | 0.935 |
| Fu | 0.0577 |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.333 |
| Cyp2c19-inh | 0.555 |
| Cyp2c19-sub | 0.438 |
| Cl | 1.776 |
| T12 | 0.025 |
| H-ht | 0.982 |
| Dili | 0.991 |
| Roa | 0.136 |
| Fdamdd | 0.985 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.945 |
| Bcf | 0.071 |
| Igc50 | 2.605 |
| Lc50 | 3.535 |
| Lc50dm | 4.961 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.114 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.362 |
| Sr-p53 | 0.004 |
| Vol | 493.728 |
| Dense | 1.229 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.439 |
| Fsp3 | 3.046 |
| Mce-18 | 0.4 |
| Natural product-likeness | 70.714 |
| Alarm nmr | -1.34 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |