| General Information | |
|---|---|
| ZINC ID | ZINC000028702502 |
| Molecular Weight (Da) | 430 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 |
| Molecular Formula | C22Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.456 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.099 |
| Activity (Ki) in nM | 97.7237 |
| 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 | 0.99027532 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.8 |
| Xlogp3 | 4.85 |
| Wlogp | 4.88 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.13 |
| Consensus log p | 4.26 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000926 |
| Esol solubility (mol/l) | 0.00000215 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 0.000436 |
| Ali solubility (mol/l) | 0.00000101 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 0.000027 |
| Silicos-it solubility (mol/l) | 6.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.493 |
| Logd | 4.075 |
| Logp | 5.165 |
| F (20%) | 0.005 |
| F (30%) | 0.859 |
| Mdck | - |
| Ppb | 97.31% |
| Vdss | 0.738 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.714 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.075 |
| Cl | 1.375 |
| T12 | 0.051 |
| H-ht | 0.514 |
| Dili | 0.941 |
| Roa | 0.464 |
| Fdamdd | 0.923 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.197 |
| Bcf | 1.42 |
| Igc50 | 4.547 |
| Lc50 | 5.227 |
| Lc50dm | 5.228 |
| Nr-ar | 0.335 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.374 |
| Nr-aromatase | 0.754 |
| Nr-er | 0.498 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.28 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.19 |
| Sr-hse | 0.331 |
| Sr-mmp | 0.693 |
| Sr-p53 | 0.873 |
| Vol | 412.107 |
| Dense | 1.041 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.62 |
| Synth | 3.038 |
| Fsp3 | 0.273 |
| Mce-18 | 75.429 |
| Natural product-likeness | -1.03 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |