| General Information | |
|---|---|
| ZINC ID | ZINC000028129541 |
| Molecular Weight (Da) | 502 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)cc1F |
| Molecular Formula | C25Cl3F2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.776 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 8.537 |
| Activity (Ki) in nM | 2.6915 |
| 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 | 1.052 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.47 |
| Xlogp3 | 7.74 |
| Wlogp | 8.79 |
| Mlogp | 5.95 |
| Silicos-it log p | 8.75 |
| Consensus log p | 7.14 |
| Esol log s | -8.04 |
| Esol solubility (mg/ml) | 0.00000463 |
| Esol solubility (mol/l) | 9.22E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.55 |
| Ali solubility (mg/ml) | 0.00000142 |
| Ali solubility (mol/l) | 2.84E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.03 |
| Silicos-it solubility (mg/ml) | 4.65E-10 |
| Silicos-it solubility (mol/l) | 9.27E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.87 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.804 |
| Logd | 4.368 |
| Logp | 7.16 |
| F (20%) | 0.001 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 104.80% |
| Vdss | 0.757 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.82 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.052 |
| Cl | 6.976 |
| T12 | 0.007 |
| H-ht | 0.802 |
| Dili | 0.956 |
| Roa | 0.227 |
| Fdamdd | 0.887 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.324 |
| Respiratory | 0.016 |
| Bcf | 3.971 |
| Igc50 | 5.606 |
| Lc50 | 8.043 |
| Lc50dm | 7.602 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.851 |
| Nr-ahr | 0.74 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.323 |
| Nr-er-lbd | 0.6 |
| Nr-ppar-gamma | 0.538 |
| Sr-are | 0.868 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.463 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.953 |
| Vol | 458.372 |
| Dense | 1.091 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.277 |
| Synth | 2.45 |
| Fsp3 | 0.04 |
| Mce-18 | 24 |
| Natural product-likeness | -1.439 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |