| General Information | |
|---|---|
| ZINC ID | ZINC000095571638 |
| Molecular Weight (Da) | 543 |
| SMILES | NC(=O)C1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C29Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.178 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 38 |
| LogP | 6.259 |
| Activity (Ki) in nM | 5495.409 |
| Polar Surface Area (PSA) | 89.93 |
| 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 | 0.975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.17 |
| Ilogp | 4 |
| Xlogp3 | 5.94 |
| Wlogp | 5.43 |
| Mlogp | 4.8 |
| Silicos-it log p | 4.92 |
| Consensus log p | 5.02 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 0.0000387 |
| Esol solubility (mol/l) | 7.12E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.6 |
| Ali solubility (mg/ml) | 0.0000135 |
| Ali solubility (mol/l) | 2.49E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.2 |
| Silicos-it solubility (mg/ml) | 3.45E-08 |
| Silicos-it solubility (mol/l) | 6.35E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.757 |
| Logd | 4.246 |
| Logp | 4.77 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.35E-05 |
| Ppb | 0.9715 |
| Vdss | 1.457 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.679 |
| Cyp1a2-sub | 0.488 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.184 |
| Cl | 4.503 |
| T12 | 0.039 |
| H-ht | 0.428 |
| Dili | 0.929 |
| Roa | 0.909 |
| Fdamdd | 0.908 |
| Skinsen | 0.109 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.742 |
| Bcf | 2.163 |
| Igc50 | 4.794 |
| Lc50 | 5.814 |
| Lc50dm | 5.523 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.132 |
| Nr-ahr | 0.752 |
| Nr-aromatase | 0.812 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.547 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.388 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.845 |
| Sr-p53 | 0.953 |
| Vol | 527.084 |
| Dense | 1.029 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.302 |
| Synth | 2.699 |
| Fsp3 | 0.172 |
| Mce-18 | 75.706 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |