| General Information | |
|---|---|
| ZINC ID | ZINC000043011712 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 |
| Molecular Formula | C21Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.821 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.05 |
| Activity (Ki) in nM | 7244.36 |
| Polar Surface Area (PSA) | 45.67 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.88 |
| Xlogp3 | 3.98 |
| Wlogp | 3.7 |
| Mlogp | 3.24 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.75 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00561 |
| Esol solubility (mol/l) | 0.0000133 |
| Esol class | Moderately |
| Ali log s | -4.64 |
| Ali solubility (mg/ml) | 0.00962 |
| Ali solubility (mol/l) | 0.0000229 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000353 |
| Silicos-it solubility (mol/l) | 0.00000083 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.516 |
| Logd | 3.436 |
| Logp | 4.169 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.15E-05 |
| Ppb | 0.9565 |
| Vdss | 1.695 |
| Fu | 0.0339 |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.677 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.875 |
| Cl | 4.067 |
| T12 | 0.088 |
| H-ht | 0.923 |
| Dili | 0.909 |
| Roa | 0.562 |
| Fdamdd | 0.381 |
| Skinsen | 0.303 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.945 |
| Bcf | 1.541 |
| Igc50 | 4.081 |
| Lc50 | 6.498 |
| Lc50dm | 4.606 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.126 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.188 |
| Nr-ppar-gamma | 0.104 |
| Sr-are | 0.517 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.766 |
| Vol | 400.084 |
| Dense | 1.048 |
| Flex | 0.261 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.669 |
| Synth | 2.955 |
| Fsp3 | 0.429 |
| Mce-18 | 74.2 |
| Natural product-likeness | -0.925 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |