| General Information | |
|---|---|
| ZINC ID | ZINC000066259893 |
| Molecular Weight (Da) | 377 |
| SMILES | Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1 |
| Molecular Formula | C18Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.259 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.462 |
| Activity (Ki) in nM | 524.807 |
| 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 | 1.15340042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.94 |
| Xlogp3 | 4.65 |
| Wlogp | 4.42 |
| Mlogp | 3.64 |
| Silicos-it log p | 3.46 |
| Consensus log p | 4.02 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00211 |
| Esol solubility (mol/l) | 0.0000056 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 0.00129 |
| Ali solubility (mol/l) | 0.00000342 |
| Ali class | Moderately |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 0.000232 |
| Silicos-it solubility (mol/l) | 0.00000061 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.412 |
| Logd | 3.969 |
| Logp | 4.224 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 98.47% |
| Vdss | 1.152 |
| Fu | 1.93% |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.865 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.82 |
| Cl | 3.378 |
| T12 | 0.215 |
| H-ht | 0.198 |
| Dili | 0.964 |
| Roa | 0.052 |
| Fdamdd | 0.314 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.015 |
| Bcf | 2.118 |
| Igc50 | 3.465 |
| Lc50 | 4.46 |
| Lc50dm | 4.601 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.387 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.217 |
| Sr-mmp | 0.455 |
| Sr-p53 | 0.88 |
| Vol | 356.323 |
| Dense | 1.055 |
| Flex | 0.294 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.732 |
| Synth | 2.529 |
| Fsp3 | 0.222 |
| Mce-18 | 19 |
| Natural product-likeness | -1.996 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |