| General Information | |
|---|---|
| ZINC ID | ZINC000045351159 |
| Molecular Weight (Da) | 506 |
| SMILES | COCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)NC1CCC(F)(F)CC1 |
| Molecular Formula | C25Cl2F2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.792 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.513 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 64.11 |
| 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 | 0.678 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.52 |
| Xlogp3 | 5.6 |
| Wlogp | 7.26 |
| Mlogp | 3.49 |
| Silicos-it log p | 6.85 |
| Consensus log p | 5.55 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000185 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.000099 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.25 |
| Silicos-it solubility (mg/ml) | 2.85E-08 |
| Silicos-it solubility (mol/l) | 5.64E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.336 |
| Logd | 4.609 |
| Logp | 5.674 |
| F (20%) | 0.004 |
| F (30%) | 0.065 |
| Mdck | - |
| Ppb | 99.00% |
| Vdss | 2.099 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.412 |
| Cyp1a2-sub | 0.782 |
| Cyp2c19-inh | 0.713 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.164 |
| T12 | 0.019 |
| H-ht | 0.948 |
| Dili | 0.954 |
| Roa | 0.886 |
| Fdamdd | 0.738 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.126 |
| Bcf | 2.274 |
| Igc50 | 4.8 |
| Lc50 | 6.533 |
| Lc50dm | 6.156 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.691 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.362 |
| Nr-er-lbd | 0.123 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.123 |
| Sr-hse | 0.826 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.983 |
| Vol | 473.494 |
| Dense | 1.067 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.411 |
| Synth | 2.686 |
| Fsp3 | 0.32 |
| Mce-18 | 59.091 |
| Natural product-likeness | -0.708 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |