| General Information | |
|---|---|
| ZINC ID | ZINC000028898372 |
| Molecular Weight (Da) | 454 |
| SMILES | C[C@H](N)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C20Cl1F1N1O4S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.035 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.389 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 111.06 |
| 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 | 0.90363085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 2.92 |
| Xlogp3 | 3.5 |
| Wlogp | 6.42 |
| Mlogp | 4.34 |
| Silicos-it log p | 3.64 |
| Consensus log p | 4.17 |
| Esol log s | -4.99 |
| Esol solubility (mg/ml) | 0.00466 |
| Esol solubility (mol/l) | 0.0000103 |
| Esol class | Moderately |
| Ali log s | -5.52 |
| Ali solubility (mg/ml) | 0.00139 |
| Ali solubility (mol/l) | 0.00000305 |
| Ali class | Moderately |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.0000034 |
| Silicos-it solubility (mol/l) | 7.50E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.481 |
| Logd | 2.93 |
| Logp | 3.53 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.16% |
| Vdss | 0.425 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.534 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.922 |
| Cl | 0.541 |
| T12 | 0.038 |
| H-ht | 0.913 |
| Dili | 0.995 |
| Roa | 0.161 |
| Fdamdd | 0.978 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.004 |
| Bcf | 0.154 |
| Igc50 | 3.923 |
| Lc50 | 3.487 |
| Lc50dm | 4.872 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.147 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.08 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.002 |
| Vol | 409.533 |
| Dense | 1.106 |
| Flex | 0.227 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.625 |
| Synth | 2.749 |
| Fsp3 | 0.1 |
| Mce-18 | 46 |
| Natural product-likeness | -1.382 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |