| General Information | |
|---|---|
| ZINC ID | ZINC000072112063 |
| Molecular Weight (Da) | 607 |
| SMILES | Cc1c(C(=O)NC(C)(C)c2cn3cc(C(F)(F)F)ccc3n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl3F3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.089 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 40 |
| LogP | 8.123 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 64.74 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.73 |
| Xlogp3 | 8.26 |
| Wlogp | 9.18 |
| Mlogp | 5.51 |
| Silicos-it log p | 6.92 |
| Consensus log p | 6.92 |
| Esol log s | -8.83 |
| Esol solubility (mg/ml) | 0.0000009 |
| Esol solubility (mol/l) | 1.50E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.47 |
| Ali solubility (mg/ml) | 0.0000002 |
| Ali solubility (mol/l) | 3.38E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.28 |
| Silicos-it solubility (mg/ml) | 3.16E-09 |
| Silicos-it solubility (mol/l) | 5.21E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.407 |
| Logd | 5.247 |
| Logp | 6.87 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.02% |
| Vdss | 2.709 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.19 |
| Cyp1a2-sub | 0.718 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.11 |
| Cl | 2.884 |
| T12 | 0.022 |
| H-ht | 0.685 |
| Dili | 0.971 |
| Roa | 0.134 |
| Fdamdd | 0.967 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.51 |
| Bcf | 2.502 |
| Igc50 | 5.022 |
| Lc50 | 6.59 |
| Lc50dm | 6.64 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.843 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.817 |
| Nr-er-lbd | 0.146 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.451 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.937 |
| Vol | 543.398 |
| Dense | 1.114 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.22 |
| Synth | 2.992 |
| Fsp3 | 0.179 |
| Mce-18 | 35 |
| Natural product-likeness | -1.578 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |