| General Information | |
|---|---|
| ZINC ID | ZINC000028903005 |
| Molecular Weight (Da) | 465 |
| SMILES | CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 |
| Molecular Formula | C26Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.745 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.945 |
| Activity (Ki) in nM | 2570.396 |
| Polar Surface Area (PSA) | 43.16 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01909101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.25 |
| Xlogp3 | 6.37 |
| Wlogp | 5.75 |
| Mlogp | 4.32 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.37 |
| Esol log s | -6.89 |
| Esol solubility (mg/ml) | 0.0000598 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000398 |
| Ali solubility (mol/l) | 8.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.23 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 5.92E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.044 |
| Logd | 4.648 |
| Logp | 6.568 |
| F (20%) | 0.005 |
| F (30%) | 0.036 |
| Mdck | 1.38E-05 |
| Ppb | 0.9831 |
| Vdss | 1.594 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.456 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.773 |
| Cl | 7.629 |
| T12 | 0.025 |
| H-ht | 0.942 |
| Dili | 0.888 |
| Roa | 0.573 |
| Fdamdd | 0.287 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.754 |
| Bcf | 3.16 |
| Igc50 | 5.046 |
| Lc50 | 6.913 |
| Lc50dm | 6.635 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.827 |
| Nr-aromatase | 0.791 |
| Nr-er | 0.467 |
| Nr-er-lbd | 0.603 |
| Nr-ppar-gamma | 0.798 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.07 |
| Sr-hse | 0.661 |
| Sr-mmp | 0.817 |
| Sr-p53 | 0.924 |
| Vol | 469.434 |
| Dense | 0.989 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.442 |
| Synth | 2.487 |
| Fsp3 | 0.308 |
| Mce-18 | 55.882 |
| Natural product-likeness | -1.436 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |