| General Information | |
|---|---|
| ZINC ID | ZINC000028903002 |
| Molecular Weight (Da) | 515 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1NC(=O)c1ccc(F)c(F)c1 |
| Molecular Formula | C25Cl3F2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.955 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.754 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 65.78 |
| 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 | 1.213 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.73 |
| Xlogp3 | 7.66 |
| Wlogp | 8.43 |
| Mlogp | 5.44 |
| Silicos-it log p | 7.98 |
| Consensus log p | 6.65 |
| Esol log s | -8.05 |
| Esol solubility (mg/ml) | 0.00000459 |
| Esol solubility (mol/l) | 8.92E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.88 |
| Ali solubility (mg/ml) | 0.00000067 |
| Ali solubility (mol/l) | 1.31E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.87 |
| Silicos-it solubility (mg/ml) | 6.88E-10 |
| Silicos-it solubility (mol/l) | 1.34E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.556 |
| Logd | 4.161 |
| Logp | 6.526 |
| F (20%) | 0.001 |
| F (30%) | 0.011 |
| Mdck | 9.18E-06 |
| Ppb | 1.0296 |
| Vdss | 0.37 |
| Fu | 0.004 |
| Cyp1a2-inh | 0.893 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.052 |
| Cl | 4.571 |
| T12 | 0.02 |
| H-ht | 0.974 |
| Dili | 0.961 |
| Roa | 0.154 |
| Fdamdd | 0.964 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.079 |
| Respiratory | 0.153 |
| Bcf | 3.797 |
| Igc50 | 5.279 |
| Lc50 | 7.248 |
| Lc50dm | 6.778 |
| Nr-ar | 0.124 |
| Nr-ar-lbd | 0.67 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.458 |
| Nr-er-lbd | 0.773 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.23 |
| Sr-hse | 0.677 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.96 |
| Vol | 466.732 |
| Dense | 1.099 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.314 |
| Synth | 2.822 |
| Fsp3 | 0 |
| Mce-18 | 25 |
| Natural product-likeness | -1.423 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |