| General Information | |
|---|---|
| ZINC ID | ZINC000045391680 |
| Molecular Weight (Da) | 473 |
| SMILES | N=C(N)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.353 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.362 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 109.26 |
| 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 | 0.889 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.9 |
| Xlogp3 | 3.18 |
| Wlogp | 2.92 |
| Mlogp | 2.94 |
| Silicos-it log p | 3 |
| Consensus log p | 2.99 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 0.00924 |
| Esol solubility (mol/l) | 0.0000195 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00339 |
| Ali solubility (mol/l) | 0.00000715 |
| Ali class | Moderately |
| Silicos-it logsw | -6.85 |
| Silicos-it solubility (mg/ml) | 0.0000666 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.93 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.081 |
| Logd | 2.09 |
| Logp | 1.896 |
| F (20%) | 0.004 |
| F (30%) | 0.073 |
| Mdck | - |
| Ppb | 95.84% |
| Vdss | 0.963 |
| Fu | 4.65% |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.643 |
| Cyp2c19-sub | 0.67 |
| Cl | 7.244 |
| T12 | 0.281 |
| H-ht | 0.653 |
| Dili | 0.974 |
| Roa | 0.824 |
| Fdamdd | 0.052 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.45 |
| Bcf | 0.429 |
| Igc50 | 2.731 |
| Lc50 | 4.27 |
| Lc50dm | 5.004 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.876 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.318 |
| Nr-ppar-gamma | 0.907 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.386 |
| Sr-p53 | 0.886 |
| Vol | 442.461 |
| Dense | 1.067 |
| Flex | 0.28 |
| 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 | 0.376 |
| Synth | 2.754 |
| Fsp3 | 0.227 |
| Mce-18 | 52.815 |
| Natural product-likeness | -1.329 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |