| General Information | |
|---|---|
| ZINC ID | ZINC000045385231 |
| Molecular Weight (Da) | 456 |
| SMILES | N#CCc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.701 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.215 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 83.18 |
| 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 | 1.053 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.9 |
| Xlogp3 | 3.93 |
| Wlogp | 3.51 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.69 |
| Consensus log p | 3.39 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00319 |
| Esol solubility (mol/l) | 0.000007 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 0.00192 |
| Ali solubility (mol/l) | 0.00000421 |
| Ali class | Moderately |
| Silicos-it logsw | -7.22 |
| Silicos-it solubility (mg/ml) | 0.0000274 |
| Silicos-it solubility (mol/l) | 0.00000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.049 |
| Logd | 3.347 |
| Logp | 3.026 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 96.86% |
| Vdss | 0.929 |
| Fu | 3.17% |
| Cyp1a2-inh | 0.19 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.317 |
| Cl | 9.364 |
| T12 | 0.15 |
| H-ht | 0.731 |
| Dili | 0.983 |
| Roa | 0.88 |
| Fdamdd | 0.17 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.946 |
| Bcf | 0.897 |
| Igc50 | 3.211 |
| Lc50 | 5.405 |
| Lc50dm | 5.15 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.129 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.713 |
| Nr-er-lbd | 0.277 |
| Nr-ppar-gamma | 0.811 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.215 |
| Sr-hse | 0.63 |
| Sr-mmp | 0.77 |
| Sr-p53 | 0.956 |
| Vol | 428.828 |
| Dense | 1.061 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.63 |
| Synth | 2.669 |
| Fsp3 | 0.227 |
| Mce-18 | 50.519 |
| Natural product-likeness | -1.588 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |