| General Information | |
|---|---|
| ZINC ID | ZINC000028704991 |
| Molecular Weight (Da) | 461 |
| SMILES | C[C@H](NS(=O)(=O)c1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C23Cl1F2N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.041 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.785 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 78.34 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.29 |
| Xlogp3 | 5.57 |
| Wlogp | 7.1 |
| Mlogp | 4.64 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.26 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 0.000308 |
| Esol solubility (mol/l) | 0.00000066 |
| Esol class | Poorly sol |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 0.0000487 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.42 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 3.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.781 |
| Logd | 4.002 |
| Logp | 5.576 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.63% |
| Vdss | 0.686 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.757 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.079 |
| Cl | 6.056 |
| T12 | 0.01 |
| H-ht | 0.822 |
| Dili | 0.98 |
| Roa | 0.097 |
| Fdamdd | 0.977 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.045 |
| Bcf | 2.086 |
| Igc50 | 4.789 |
| Lc50 | 4.959 |
| Lc50dm | 6.855 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.496 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.295 |
| Sr-are | 0.61 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.714 |
| Sr-p53 | 0.011 |
| Vol | 437.123 |
| Dense | 1.053 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.528 |
| Synth | 3.15 |
| Fsp3 | 0.174 |
| Mce-18 | 42 |
| Natural product-likeness | -1.383 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |