| General Information | |
|---|---|
| ZINC ID | ZINC000096937551 |
| Molecular Weight (Da) | 550 |
| SMILES | O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCCC1 |
| Molecular Formula | C29Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 151.285 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 38 |
| LogP | 6.657 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 75.94 |
| 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 | 1.085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.71 |
| Xlogp3 | 7.04 |
| Wlogp | 6.07 |
| Mlogp | 5.01 |
| Silicos-it log p | 4.98 |
| Consensus log p | 5.56 |
| Esol log s | -7.7 |
| Esol solubility (mg/ml) | 0.0000111 |
| Esol solubility (mol/l) | 2.02E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.45 |
| Ali solubility (mg/ml) | 0.00000194 |
| Ali solubility (mol/l) | 3.54E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 5.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.6 |
| Logd | 4.582 |
| Logp | 5.946 |
| F (20%) | 0.004 |
| F (30%) | 0.311 |
| Mdck | 1.44E-05 |
| Ppb | 0.9697 |
| Vdss | 2.414 |
| Fu | 0.0228 |
| Cyp1a2-inh | 0.293 |
| Cyp1a2-sub | 0.67 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.114 |
| Cl | 3.386 |
| T12 | 0.05 |
| H-ht | 0.887 |
| Dili | 0.957 |
| Roa | 0.977 |
| Fdamdd | 0.923 |
| Skinsen | 0.485 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.65 |
| Bcf | 1.802 |
| Igc50 | 4.97 |
| Lc50 | 5.178 |
| Lc50dm | 5.319 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.795 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.576 |
| Sr-hse | 0.803 |
| Sr-mmp | 0.75 |
| Sr-p53 | 0.933 |
| Vol | 534.993 |
| Dense | 1.025 |
| Flex | 0.171 |
| 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 | 0.31 |
| Synth | 2.592 |
| Fsp3 | 0.379 |
| Mce-18 | 79.05 |
| Natural product-likeness | -1.586 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |