| General Information | |
|---|---|
| ZINC ID | ZINC000084739759 |
| Molecular Weight (Da) | 467 |
| SMILES | N#CC1(C(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C24H20Cl2N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.746 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.351 |
| Activity (Ki) in nM | 0.0794 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 0.894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.71 |
| Xlogp3 | 5.24 |
| Wlogp | 5.09 |
| Mlogp | 3.32 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.45 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.00037 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.0001 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.06 |
| Silicos-it solubility (mg/ml) | 0.0000041 |
| Silicos-it solubility (mol/l) | 8.77E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.923 |
| Logd | 4.22 |
| Logp | 4.803 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 95.84% |
| Vdss | 1.067 |
| Fu | 4.00% |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.414 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.19 |
| Cl | 1.213 |
| T12 | 0.057 |
| H-ht | 0.324 |
| Dili | 0.966 |
| Roa | 0.678 |
| Fdamdd | 0.858 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.942 |
| Bcf | 1.158 |
| Igc50 | 4.208 |
| Lc50 | 6.774 |
| Lc50dm | 4.871 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.897 |
| Nr-ahr | 0.854 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.804 |
| Nr-er-lbd | 0.677 |
| Nr-ppar-gamma | 0.963 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.802 |
| Sr-hse | 0.773 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.992 |
| Vol | 443.866 |
| Dense | 1.05 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.551 |
| Synth | 3.28 |
| Fsp3 | 0.292 |
| Mce-18 | 96.645 |
| Natural product-likeness | -1.026 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |