| General Information | |
|---|---|
| ZINC ID | ZINC000299837524 |
| Molecular Weight (Da) | 395 |
| SMILES | CCN(CC)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C22Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.703 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.33 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 0.83637851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.28 |
| Xlogp3 | 4.89 |
| Wlogp | 5.51 |
| Mlogp | 3.95 |
| Silicos-it log p | 3.93 |
| Consensus log p | 4.31 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.0019 |
| Esol solubility (mol/l) | 0.00000482 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 0.000587 |
| Ali solubility (mol/l) | 0.00000149 |
| Ali class | Moderately |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 0.00000105 |
| Silicos-it solubility (mol/l) | 2.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| 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 | 3 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.498 |
| Logd | 4.58 |
| Logp | 6.209 |
| F (20%) | 0.007 |
| F (30%) | 0.062 |
| Mdck | - |
| Ppb | 99.28% |
| Vdss | 0.997 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.85 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.972 |
| T12 | 0.174 |
| H-ht | 0.069 |
| Dili | 0.94 |
| Roa | 0.221 |
| Fdamdd | 0.445 |
| Skinsen | 0.505 |
| Ec | 0.003 |
| Ei | 0.131 |
| Respiratory | 0.93 |
| Bcf | 2.894 |
| Igc50 | 5.044 |
| Lc50 | 5.902 |
| Lc50dm | 7.648 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.308 |
| Nr-er | 0.84 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.408 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.489 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.807 |
| Vol | 405.023 |
| Dense | 0.973 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.547 |
| Synth | 2.081 |
| Fsp3 | 0.182 |
| Mce-18 | 17 |
| Natural product-likeness | -1.725 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |