| General Information | |
|---|---|
| ZINC ID | ZINC000028702504 |
| Molecular Weight (Da) | 416 |
| SMILES | O=C(N[C@H]1CCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 |
| Molecular Formula | C21Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.855 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.643 |
| Activity (Ki) in nM | 6309.573 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.64 |
| Xlogp3 | 4.49 |
| Wlogp | 4.49 |
| Mlogp | 3.45 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.99 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00178 |
| Esol solubility (mol/l) | 0.00000428 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.000997 |
| Ali solubility (mol/l) | 0.0000024 |
| Ali class | Moderately |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000482 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.254 |
| Logd | 3.86 |
| Logp | 4.489 |
| F (20%) | 0.007 |
| F (30%) | 0.975 |
| Mdck | 9.32E-06 |
| Ppb | 0.9724 |
| Vdss | 0.789 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.806 |
| Cyp1a2-sub | 0.099 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.081 |
| Cl | 2.133 |
| T12 | 0.05 |
| H-ht | 0.426 |
| Dili | 0.875 |
| Roa | 0.17 |
| Fdamdd | 0.925 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.581 |
| Bcf | 1.123 |
| Igc50 | 3.877 |
| Lc50 | 4.408 |
| Lc50dm | 5.061 |
| Nr-ar | 0.33 |
| Nr-ar-lbd | 0.207 |
| Nr-ahr | 0.523 |
| Nr-aromatase | 0.541 |
| Nr-er | 0.816 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.808 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.779 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.789 |
| Sr-p53 | 0.886 |
| Vol | 394.811 |
| Dense | 1.051 |
| Flex | 0.217 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.659 |
| Synth | 3.04 |
| Fsp3 | 0.238 |
| Mce-18 | 74.462 |
| Natural product-likeness | -1.048 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |