| General Information | |
|---|---|
| ZINC ID | ZINC000058487749 |
| Molecular Weight (Da) | 489 |
| SMILES | CC(C)(Oc1ccc(C(F)(F)F)cn1)C(=O)N1CC(Cc2ccc(Cl)cc2)(c2ccccc2)C1 |
| Molecular Formula | C26Cl1F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.809 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.127 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 42.43 |
| 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 | 0.95324069 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.01 |
| Xlogp3 | 6.27 |
| Wlogp | 6.71 |
| Mlogp | 4.82 |
| Silicos-it log p | 6.54 |
| Consensus log p | 5.67 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 0.000101 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.000055 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.41E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.389 |
| Logd | 4.562 |
| Logp | 5.616 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.94% |
| Vdss | 1.584 |
| Fu | 0.85% |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.315 |
| Cyp2c19-inh | 0.699 |
| Cyp2c19-sub | 0.87 |
| Cl | 4.01 |
| T12 | 0.008 |
| H-ht | 0.807 |
| Dili | 0.349 |
| Roa | 0.649 |
| Fdamdd | 0.814 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.902 |
| Bcf | 2.167 |
| Igc50 | 4.133 |
| Lc50 | 5.137 |
| Lc50dm | 5.545 |
| Nr-ar | 0.285 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.15 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.239 |
| Nr-ppar-gamma | 0.374 |
| Sr-are | 0.728 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.81 |
| Vol | 470.649 |
| Dense | 1.037 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.431 |
| Synth | 2.711 |
| Fsp3 | 0.308 |
| Mce-18 | 60.941 |
| Natural product-likeness | -1.009 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |