| General Information | |
|---|---|
| ZINC ID | ZINC000028706522 |
| Molecular Weight (Da) | 521 |
| SMILES | Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1cccc(C(F)(F)F)c1)CCN(C1CCCCC1)C2=O |
| Molecular Formula | C27Cl2F3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.446 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| LogP | 8.535 |
| Activity (Ki) in nM | 67.6083 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.02 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.73 |
| Xlogp3 | 7.83 |
| Wlogp | 8.88 |
| Mlogp | 5.96 |
| Silicos-it log p | 7.54 |
| Consensus log p | 6.99 |
| Esol log s | -8.1 |
| Esol solubility (mg/ml) | 0.00000413 |
| Esol solubility (mol/l) | 7.92E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.21 |
| Ali solubility (mg/ml) | 0.00000324 |
| Ali solubility (mol/l) | 6.22E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.45E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.92 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.504 |
| Logd | 5.081 |
| Logp | 6.816 |
| F (20%) | 0.004 |
| F (30%) | 0.039 |
| Mdck | - |
| Ppb | 99.83% |
| Vdss | 1.609 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.114 |
| Cyp1a2-sub | 0.89 |
| Cyp2c19-inh | 0.789 |
| Cyp2c19-sub | 0.358 |
| Cl | 3.987 |
| T12 | 0.013 |
| H-ht | 0.911 |
| Dili | 0.918 |
| Roa | 0.951 |
| Fdamdd | 0.907 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.557 |
| Bcf | 1.893 |
| Igc50 | 5.366 |
| Lc50 | 6.418 |
| Lc50dm | 6.575 |
| Nr-ar | 0.284 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.442 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.404 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.311 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.722 |
| Vol | 488.446 |
| Dense | 1.065 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.342 |
| Synth | 2.726 |
| Fsp3 | 0.37 |
| Mce-18 | 75.405 |
| Natural product-likeness | -1.04 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |