| General Information | |
|---|---|
| ZINC ID | ZINC000040973878 |
| Molecular Weight (Da) | 476 |
| SMILES | CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 |
| Molecular Formula | C23Cl1F3N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.462 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 3.747 |
| Activity (Ki) in nM | 1.9498 |
| Polar Surface Area (PSA) | 71.01 |
| 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 | 0.933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.4 |
| Xlogp3 | 3.87 |
| Wlogp | 5.75 |
| Mlogp | 2.58 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.09 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 0.00276 |
| Esol solubility (mol/l) | 0.0000058 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00416 |
| Ali solubility (mol/l) | 0.00000874 |
| Ali class | Moderately |
| Silicos-it logsw | -8.55 |
| Silicos-it solubility (mg/ml) | 0.00000135 |
| Silicos-it solubility (mol/l) | 2.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.098 |
| Logd | 3.545 |
| Logp | 4.352 |
| F (20%) | 0.002 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 94.95% |
| Vdss | 3.252 |
| Fu | 6.81% |
| Cyp1a2-inh | 0.86 |
| Cyp1a2-sub | 0.565 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.578 |
| T12 | 0.032 |
| H-ht | 0.985 |
| Dili | 0.975 |
| Roa | 0.895 |
| Fdamdd | 0.844 |
| Skinsen | 0.184 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.657 |
| Bcf | 1.732 |
| Igc50 | 3.381 |
| Lc50 | 5.185 |
| Lc50dm | 5.456 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.633 |
| Nr-ahr | 0.502 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.847 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.543 |
| Sr-hse | 0.748 |
| Sr-mmp | 0.381 |
| Sr-p53 | 0.932 |
| Vol | 442.961 |
| Dense | 1.073 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.576 |
| Synth | 2.627 |
| Fsp3 | 0.304 |
| Mce-18 | 58.333 |
| Natural product-likeness | -1.314 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |