| General Information | |
|---|---|
| ZINC ID | ZINC000028704988 |
| Molecular Weight (Da) | 561 |
| SMILES | C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1F6N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.556 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 7.259 |
| Activity (Ki) in nM | 1737.801 |
| 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 | 1.01 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.79 |
| Xlogp3 | 7.14 |
| Wlogp | 10.33 |
| Mlogp | 5.44 |
| Silicos-it log p | 7.08 |
| Consensus log p | 6.75 |
| Esol log s | -7.58 |
| Esol solubility (mg/ml) | 0.0000147 |
| Esol solubility (mol/l) | 2.62E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.61 |
| Ali solubility (mg/ml) | 0.00000139 |
| Ali solubility (mol/l) | 2.48E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.52 |
| Silicos-it solubility (mg/ml) | 1.69E-08 |
| Silicos-it solubility (mol/l) | 3.01E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.193 |
| Logd | 4.35 |
| Logp | 6.583 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | 1.84E-05 |
| Ppb | 1.0015 |
| Vdss | 1.149 |
| Fu | 0.0057 |
| Cyp1a2-inh | 0.375 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.11 |
| Cl | 6.192 |
| T12 | 0.004 |
| H-ht | 0.931 |
| Dili | 0.98 |
| Roa | 0.163 |
| Fdamdd | 0.929 |
| Skinsen | 0.01 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.74 |
| Bcf | 2.193 |
| Igc50 | 5.038 |
| Lc50 | 5.953 |
| Lc50dm | 6.747 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.784 |
| Nr-er | 0.524 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.353 |
| Sr-are | 0.653 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.258 |
| Vol | 495.985 |
| Dense | 1.129 |
| Flex | 0.429 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.318 |
| Synth | 3.373 |
| Fsp3 | 0.24 |
| Mce-18 | 54 |
| Natural product-likeness | -1.198 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |