| General Information | |
|---|---|
| ZINC ID | ZINC000040918954 |
| Molecular Weight (Da) | 411 |
| SMILES | CC(C)(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1 |
| Molecular Formula | C22Cl1F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.149 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.923 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 63.84 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07494366 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.96 |
| Xlogp3 | 5.75 |
| Wlogp | 6.13 |
| Mlogp | 3.85 |
| Silicos-it log p | 5.63 |
| Consensus log p | 5.06 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.000291 |
| Esol solubility (mol/l) | 0.0000007 |
| Esol class | Poorly sol |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000569 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.7 |
| Silicos-it solubility (mg/ml) | 8.29E-08 |
| Silicos-it solubility (mol/l) | 2.02E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 0 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.219 |
| Logd | 4.376 |
| Logp | 5.547 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | 1.06E-05 |
| Ppb | 0.9994 |
| Vdss | 2.914 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.648 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.626 |
| T12 | 0.041 |
| H-ht | 0.961 |
| Dili | 0.981 |
| Roa | 0.078 |
| Fdamdd | 0.868 |
| Skinsen | 0.323 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.956 |
| Bcf | 2.183 |
| Igc50 | 4.369 |
| Lc50 | 4.698 |
| Lc50dm | 5.408 |
| Nr-ar | 0.182 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.977 |
| Nr-aromatase | 0.739 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.155 |
| Sr-hse | 0.661 |
| Sr-mmp | 0.782 |
| Sr-p53 | 0.772 |
| Vol | 402.534 |
| Dense | 1.019 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.428 |
| Synth | 2.579 |
| Fsp3 | 0.227 |
| Mce-18 | 23 |
| Natural product-likeness | -1.98 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |