| General Information | |
|---|---|
| ZINC ID | ZINC000028648903 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C(NC1CCCCC1)c1cnc(-c2ccccc2Cl)c(-c2ccccc2Cl)n1 |
| Molecular Formula | C23Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.001 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.246 |
| Activity (Ki) in nM | 1584.89 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 1.15871715 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.99 |
| Xlogp3 | 5.78 |
| Wlogp | 6.18 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.99 |
| Consensus log p | 5.13 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 0.000238 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -6.7 |
| Ali solubility (mg/ml) | 0.0000848 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.25 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 5.58E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.99 |
| Logd | 4.441 |
| Logp | 6.035 |
| F (20%) | 0.565 |
| F (30%) | 0.938 |
| Mdck | - |
| Ppb | 98.81% |
| Vdss | 2.946 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.709 |
| Cyp1a2-sub | 0.145 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.063 |
| Cl | 3.849 |
| T12 | 0.013 |
| H-ht | 0.915 |
| Dili | 0.976 |
| Roa | 0.761 |
| Fdamdd | 0.633 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.387 |
| Bcf | 2.401 |
| Igc50 | 4.975 |
| Lc50 | 6.096 |
| Lc50dm | 5.693 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.249 |
| Nr-ahr | 0.739 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.403 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.779 |
| Sr-hse | 0.722 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.959 |
| Vol | 417.976 |
| Dense | 1.017 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.542 |
| Synth | 2.222 |
| Fsp3 | 0.261 |
| Mce-18 | 50.69 |
| Natural product-likeness | -0.954 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |