| General Information | |
|---|---|
| ZINC ID | ZINC000028903096 |
| Molecular Weight (Da) | 549 |
| SMILES | CN(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1 |
| Molecular Formula | C26Cl3F2N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.275 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 7.974 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 54.46 |
| 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 | 0.888 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.97 |
| Xlogp3 | 7.6 |
| Wlogp | 8.49 |
| Mlogp | 6.22 |
| Silicos-it log p | 7.18 |
| Consensus log p | 6.69 |
| Esol log s | -8.06 |
| Esol solubility (mg/ml) | 0.00000476 |
| Esol solubility (mol/l) | 8.67E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.58 |
| Ali solubility (mg/ml) | 0.00000144 |
| Ali solubility (mol/l) | 2.62E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.6 |
| Silicos-it solubility (mg/ml) | 1.38E-09 |
| Silicos-it solubility (mol/l) | 2.52E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| 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 | -7.673 |
| Logd | 4.198 |
| Logp | 6.559 |
| F (20%) | 0.001 |
| F (30%) | 0.014 |
| Mdck | 9.12E-06 |
| Ppb | 1.0147 |
| Vdss | 0.812 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.555 |
| Cyp1a2-sub | 0.848 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.362 |
| Cl | 6.862 |
| T12 | 0.006 |
| H-ht | 0.639 |
| Dili | 0.931 |
| Roa | 0.142 |
| Fdamdd | 0.87 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.132 |
| Bcf | 3.688 |
| Igc50 | 5.309 |
| Lc50 | 7.762 |
| Lc50dm | 7.363 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.632 |
| Nr-er-lbd | 0.289 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.404 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.896 |
| Vol | 498.091 |
| Dense | 1.098 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.251 |
| Synth | 2.595 |
| Fsp3 | 0.077 |
| Mce-18 | 26 |
| Natural product-likeness | -1.281 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |