| General Information | |
|---|---|
| ZINC ID | ZINC000049877905 |
| Molecular Weight (Da) | 574 |
| SMILES | O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C24F6N5O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.611 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 3.667 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 96.78 |
| 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 | 0.865 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.95 |
| Xlogp3 | 3.38 |
| Wlogp | 6.57 |
| Mlogp | 3.49 |
| Silicos-it log p | 2.84 |
| Consensus log p | 4.05 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00275 |
| Esol solubility (mol/l) | 0.00000479 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00465 |
| Ali solubility (mol/l) | 0.00000811 |
| Ali class | Moderately |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 0.000143 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.254 |
| Logd | 4.169 |
| Logp | 4.38 |
| F (20%) | 0.306 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 98.91% |
| Vdss | 2.742 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.182 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.789 |
| Cl | 3.805 |
| T12 | 0.01 |
| H-ht | 0.99 |
| Dili | 0.989 |
| Roa | 0.788 |
| Fdamdd | 0.91 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.891 |
| Bcf | 1.581 |
| Igc50 | 3.924 |
| Lc50 | 5.924 |
| Lc50dm | 5.846 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.06 |
| Nr-ahr | 0.168 |
| Nr-aromatase | 0.701 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.875 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.557 |
| Sr-p53 | 0.364 |
| Vol | 493.419 |
| Dense | 1.162 |
| Flex | 0.276 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.432 |
| Synth | 3.576 |
| Fsp3 | 0.375 |
| Mce-18 | 119.848 |
| Natural product-likeness | -1.604 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |