| General Information | |
|---|---|
| ZINC ID | ZINC000028898403 |
| Molecular Weight (Da) | 550 |
| SMILES | C[C@H](NCCC(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C23Cl1F4N1O4S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.172 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 4.816 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 97.07 |
| 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 | 0.877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.76 |
| Xlogp3 | 5.48 |
| Wlogp | 9.27 |
| Mlogp | 5.29 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.86 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000178 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000291 |
| Ali solubility (mol/l) | 5.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.12 |
| Silicos-it solubility (mg/ml) | 4.15E-08 |
| Silicos-it solubility (mol/l) | 7.55E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.443 |
| Logd | 3.419 |
| Logp | 4.551 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.37% |
| Vdss | 0.582 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.182 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.954 |
| Cl | 1.594 |
| T12 | 0.009 |
| H-ht | 0.987 |
| Dili | 0.996 |
| Roa | 0.122 |
| Fdamdd | 0.99 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.036 |
| Bcf | 0.448 |
| Igc50 | 4.395 |
| Lc50 | 3.973 |
| Lc50dm | 5.544 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.148 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.767 |
| Sr-p53 | 0.004 |
| Vol | 479.624 |
| Dense | 1.145 |
| Flex | 0.409 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.362 |
| Synth | 3.019 |
| Fsp3 | 0.217 |
| Mce-18 | 52 |
| Natural product-likeness | -1.424 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |