| General Information | |
|---|---|
| ZINC ID | ZINC000028898872 |
| Molecular Weight (Da) | 615 |
| SMILES | CNc1cccc(F)c1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc1 |
| Molecular Formula | C22Cl1F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.756 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 6.146 |
| Activity (Ki) in nM | 21.8776 |
| 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 | 0.841 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.61 |
| Xlogp3 | 5.29 |
| Wlogp | 9.09 |
| Mlogp | 3.63 |
| Silicos-it log p | 3.35 |
| Consensus log p | 4.8 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.000111 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000367 |
| Ali solubility (mol/l) | 5.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.59 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 2.55E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 4 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.128 |
| Logd | 2.832 |
| Logp | 5.408 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.54% |
| Vdss | 0.369 |
| Fu | 1.07% |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.867 |
| Cl | 2.45 |
| T12 | 0.015 |
| H-ht | 0.954 |
| Dili | 0.999 |
| Roa | 0.052 |
| Fdamdd | 0.99 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.387 |
| Bcf | 0.23 |
| Igc50 | 4.165 |
| Lc50 | 3.99 |
| Lc50dm | 5.302 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.093 |
| Nr-aromatase | 0.14 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.667 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.005 |
| Vol | 509.414 |
| Dense | 1.205 |
| Flex | 0.375 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.353 |
| Synth | 3.33 |
| Fsp3 | 0.182 |
| Mce-18 | 60 |
| Natural product-likeness | -1.308 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |