| General Information | |
|---|---|
| ZINC ID | ZINC000071318873 |
| Molecular Weight (Da) | 430 |
| SMILES | CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cc(Cl)cc(Cl)c1 |
| Molecular Formula | C22Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.905 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.904 |
| Activity (Ki) in nM | 5.3703 |
| Polar Surface Area (PSA) | 78.05 |
| 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 | 0.61 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.79 |
| Xlogp3 | 4.69 |
| Wlogp | 4.62 |
| Mlogp | 2.95 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.2 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 0.00178 |
| Esol solubility (mol/l) | 0.00000414 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000377 |
| Ali solubility (mol/l) | 0.00000087 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.65 |
| Silicos-it solubility (mg/ml) | 0.00000961 |
| Silicos-it solubility (mol/l) | 2.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.605 |
| Logd | 3.612 |
| Logp | 5.016 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.83% |
| Vdss | 0.476 |
| Fu | 0.81% |
| Cyp1a2-inh | 0.79 |
| Cyp1a2-sub | 0.155 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.09 |
| Cl | 8.771 |
| T12 | 0.138 |
| H-ht | 0.52 |
| Dili | 0.359 |
| Roa | 0.052 |
| Fdamdd | 0.965 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.085 |
| Bcf | 1.028 |
| Igc50 | 4.423 |
| Lc50 | 5.215 |
| Lc50dm | 5.026 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.854 |
| Nr-aromatase | 0.704 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.497 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.768 |
| Sr-p53 | 0.813 |
| Vol | 418.027 |
| Dense | 1.026 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.599 |
| Synth | 2.623 |
| Fsp3 | 0.273 |
| Mce-18 | 21 |
| Natural product-likeness | -1.536 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |