| General Information | |
|---|---|
| ZINC ID | ZINC000299837302 |
| Molecular Weight (Da) | 381 |
| SMILES | CC(=O)Nc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C20Cl1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.861 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.591 |
| Activity (Ki) in nM | 5128.614 |
| Polar Surface Area (PSA) | 83.12 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88745677 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.55 |
| Xlogp3 | 3.21 |
| Wlogp | 4.43 |
| Mlogp | 3.04 |
| Silicos-it log p | 3.13 |
| Consensus log p | 3.27 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 0.0212 |
| Esol solubility (mol/l) | 0.0000556 |
| Esol class | Moderately |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 0.00897 |
| Ali solubility (mol/l) | 0.0000236 |
| Ali class | Moderately |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000337 |
| Silicos-it solubility (mol/l) | 8.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| 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 | 1 |
| Synthetic accessibility | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.875 |
| Logd | 3.773 |
| Logp | 4.346 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | 1.51E-05 |
| Ppb | 0.9737 |
| Vdss | 0.548 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.904 |
| Cyp1a2-sub | 0.76 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.077 |
| Cl | 1.385 |
| T12 | 0.364 |
| H-ht | 0.953 |
| Dili | 0.975 |
| Roa | 0.23 |
| Fdamdd | 0.848 |
| Skinsen | 0.248 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.455 |
| Bcf | 0.977 |
| Igc50 | 3.993 |
| Lc50 | 4.727 |
| Lc50dm | 6.193 |
| Nr-ar | 0.373 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.589 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.613 |
| Vol | 376.584 |
| Dense | 1.009 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.627 |
| Synth | 2.491 |
| Fsp3 | 0.05 |
| Mce-18 | 17 |
| Natural product-likeness | -1.53 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |