| General Information | |
|---|---|
| ZINC ID | ZINC000040950587 |
| Molecular Weight (Da) | 495 |
| SMILES | C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C20Cl2F3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.21 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.597 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.7 |
| Xlogp3 | 4.65 |
| Wlogp | 6.12 |
| Mlogp | 3.73 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.48 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.00092 |
| Esol solubility (mol/l) | 0.00000186 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.000853 |
| Ali solubility (mol/l) | 0.00000172 |
| Ali class | Moderately |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 0.0000555 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.02 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.256 |
| Logd | 4.223 |
| Logp | 4.804 |
| F (20%) | 0.005 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 99.28% |
| Vdss | 1.413 |
| Fu | 1.74% |
| Cyp1a2-inh | 0.341 |
| Cyp1a2-sub | 0.841 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.734 |
| Cl | 4.381 |
| T12 | 0.014 |
| H-ht | 0.969 |
| Dili | 0.975 |
| Roa | 0.395 |
| Fdamdd | 0.789 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.339 |
| Bcf | 1.668 |
| Igc50 | 4.248 |
| Lc50 | 5.475 |
| Lc50dm | 6.05 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.689 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.664 |
| Sr-p53 | 0.568 |
| Vol | 425.85 |
| Dense | 1.16 |
| Flex | 0.286 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.621 |
| Synth | 2.788 |
| Fsp3 | 0.35 |
| Mce-18 | 79.111 |
| Natural product-likeness | -1.683 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |