| General Information | |
|---|---|
| ZINC ID | ZINC000028130258 |
| Molecular Weight (Da) | 481 |
| SMILES | Cc1ccc(-c2cc(C#N)c(OCc3ccc(F)c(F)c3)nc2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C26Cl2F2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.012 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 8.358 |
| Activity (Ki) in nM | 6.3096 |
| Polar Surface Area (PSA) | 45.91 |
| 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 | 1.131 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.08 |
| Ilogp | 4.52 |
| Xlogp3 | 7.48 |
| Wlogp | 8.45 |
| Mlogp | 5.69 |
| Silicos-it log p | 8.64 |
| Consensus log p | 6.96 |
| Esol log s | -7.74 |
| Esol solubility (mg/ml) | 0.00000866 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -8.28 |
| Ali solubility (mg/ml) | 0.00000254 |
| Ali solubility (mol/l) | 5.28E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.83 |
| Silicos-it solubility (mg/ml) | 7.17E-10 |
| Silicos-it solubility (mol/l) | 1.49E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.709 |
| Logd | 4.487 |
| Logp | 7.095 |
| F (20%) | 0.002 |
| F (30%) | 0.035 |
| Mdck | - |
| Ppb | 104.20% |
| Vdss | 0.685 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.657 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.752 |
| Cyp2c19-sub | 0.055 |
| Cl | 7.239 |
| T12 | 0.01 |
| H-ht | 0.697 |
| Dili | 0.939 |
| Roa | 0.09 |
| Fdamdd | 0.924 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.235 |
| Respiratory | 0.018 |
| Bcf | 3.853 |
| Igc50 | 5.51 |
| Lc50 | 7.744 |
| Lc50dm | 7.434 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.811 |
| Nr-ahr | 0.595 |
| Nr-aromatase | 0.8 |
| Nr-er | 0.366 |
| Nr-er-lbd | 0.591 |
| Nr-ppar-gamma | 0.243 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.189 |
| Sr-hse | 0.206 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.927 |
| Vol | 460.457 |
| Dense | 1.043 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.293 |
| Synth | 2.422 |
| Fsp3 | 0.077 |
| Mce-18 | 24 |
| Natural product-likeness | -1.504 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |