| General Information | |
|---|---|
| ZINC ID | ZINC000066259894 |
| Molecular Weight (Da) | 391 |
| SMILES | Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1 |
| Molecular Formula | C19Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.897 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.667 |
| Activity (Ki) in nM | 89.1251 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.77981424 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.12 |
| Xlogp3 | 4.84 |
| Wlogp | 4.81 |
| Mlogp | 3.86 |
| Silicos-it log p | 3.69 |
| Consensus log p | 4.26 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 0.00142 |
| Esol solubility (mol/l) | 0.00000363 |
| Esol class | Moderately |
| Ali log s | -5.66 |
| Ali solubility (mg/ml) | 0.000851 |
| Ali solubility (mol/l) | 0.00000218 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000101 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.92 |
| Logd | 4.324 |
| Logp | 4.657 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.98% |
| Vdss | 1.59 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.616 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.86 |
| Cl | 1.065 |
| T12 | 0.271 |
| H-ht | 0.255 |
| Dili | 0.981 |
| Roa | 0.136 |
| Fdamdd | 0.898 |
| Skinsen | 0.144 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.077 |
| Bcf | 2.159 |
| Igc50 | 3.339 |
| Lc50 | 4.875 |
| Lc50dm | 4.42 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.597 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.352 |
| Sr-mmp | 0.751 |
| Sr-p53 | 0.836 |
| Vol | 373.619 |
| Dense | 1.044 |
| Flex | 0.294 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.697 |
| Synth | 2.617 |
| Fsp3 | 0.263 |
| Mce-18 | 21 |
| Natural product-likeness | -1.902 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |