| General Information | |
|---|---|
| ZINC ID | ZINC000040411434 |
| Molecular Weight (Da) | 414 |
| SMILES | CC(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O |
| Molecular Formula | C22Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.325 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.971 |
| Activity (Ki) in nM | 1778.279 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 1.154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.76 |
| Xlogp3 | 5.97 |
| Wlogp | 5.12 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.25 |
| Consensus log p | 4.95 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000183 |
| Esol solubility (mol/l) | 0.00000044 |
| Esol class | Poorly sol |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000118 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000561 |
| Silicos-it solubility (mol/l) | 1.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.312 |
| Logd | 4.565 |
| Logp | 5.378 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.45E-05 |
| Ppb | 0.9721 |
| Vdss | 0.857 |
| Fu | 0.0261 |
| Cyp1a2-inh | 0.29 |
| Cyp1a2-sub | 0.776 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.561 |
| Cl | 3.543 |
| T12 | 0.042 |
| H-ht | 0.627 |
| Dili | 0.958 |
| Roa | 0.72 |
| Fdamdd | 0.112 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.114 |
| Bcf | 2.59 |
| Igc50 | 4.729 |
| Lc50 | 5.717 |
| Lc50dm | 5.351 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.685 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.466 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.711 |
| Sr-p53 | 0.856 |
| Vol | 403.317 |
| Dense | 1.024 |
| Flex | 0.174 |
| 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 | 0.566 |
| Synth | 2.437 |
| Fsp3 | 0.273 |
| Mce-18 | 49.286 |
| Natural product-likeness | -1.148 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |