| General Information | |
|---|---|
| ZINC ID | ZINC000073138145 |
| Molecular Weight (Da) | 473 |
| SMILES | CCc1ccc(CC)n1-c1c(C)c(C(=O)NC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1 |
| Molecular Formula | C25Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.954 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.493 |
| Activity (Ki) in nM | 134.896 |
| 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 | 1.04011249 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.44 |
| Ilogp | 5.03 |
| Xlogp3 | 7.33 |
| Wlogp | 6.47 |
| Mlogp | 5.12 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5.96 |
| Esol log s | -7.3 |
| Esol solubility (mg/ml) | 0.0000237 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 0.00000268 |
| Ali solubility (mol/l) | 5.67E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.00000227 |
| Silicos-it solubility (mol/l) | 4.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.776 |
| Logd | 4.741 |
| Logp | 6.507 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.16% |
| Vdss | 1.199 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.35 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.677 |
| Cl | 3.317 |
| T12 | 0.09 |
| H-ht | 0.49 |
| Dili | 0.911 |
| Roa | 0.887 |
| Fdamdd | 0.94 |
| Skinsen | 0.194 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.5 |
| Bcf | 2.696 |
| Igc50 | 5.215 |
| Lc50 | 5.528 |
| Lc50dm | 6.19 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.424 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.659 |
| Nr-er-lbd | 0.223 |
| Nr-ppar-gamma | 0.838 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.064 |
| Sr-hse | 0.226 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.934 |
| Vol | 468.838 |
| Dense | 1.007 |
| Flex | 0.304 |
| 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 | 0.446 |
| Synth | 2.845 |
| Fsp3 | 0.44 |
| Mce-18 | 56 |
| Natural product-likeness | -1.446 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |