| General Information | |
|---|---|
| ZINC ID | ZINC000028902939 |
| Molecular Weight (Da) | 469 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Nc1ccc(F)cc1 |
| Molecular Formula | C24Cl3F1N3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.97 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 8.314 |
| Activity (Ki) in nM | 2818.383 |
| Polar Surface Area (PSA) | 48.71 |
| 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 | 1.32 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.92 |
| Xlogp3 | 8.27 |
| Wlogp | 8.55 |
| Mlogp | 5.66 |
| Silicos-it log p | 7.62 |
| Consensus log p | 6.8 |
| Esol log s | -8.27 |
| Esol solubility (mg/ml) | 0.00000255 |
| Esol solubility (mol/l) | 5.43E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.16 |
| Ali solubility (mg/ml) | 0.00000032 |
| Ali solubility (mol/l) | 6.98E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.7 |
| Silicos-it solubility (mg/ml) | 9.42E-10 |
| Silicos-it solubility (mol/l) | 2.01E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.572 |
| Logd | 4.481 |
| Logp | 6.925 |
| F (20%) | 0.002 |
| F (30%) | 0.045 |
| Mdck | 6.72E-06 |
| Ppb | 1.0242 |
| Vdss | 0.743 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.968 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.052 |
| Cl | 5.087 |
| T12 | 0.014 |
| H-ht | 0.685 |
| Dili | 0.96 |
| Roa | 0.154 |
| Fdamdd | 0.94 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.742 |
| Respiratory | 0.088 |
| Bcf | 4.123 |
| Igc50 | 5.483 |
| Lc50 | 7.549 |
| Lc50dm | 6.679 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.601 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.484 |
| Nr-er-lbd | 0.664 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.855 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.942 |
| Vol | 437.215 |
| Dense | 1.068 |
| Flex | 0.115 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.331 |
| Synth | 2.729 |
| Fsp3 | 0 |
| Mce-18 | 23 |
| Natural product-likeness | -1.109 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |