| General Information | |
|---|---|
| ZINC ID | ZINC000095579193 |
| Molecular Weight (Da) | 515 |
| SMILES | NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C28Cl2N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.141 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 36 |
| LogP | 5.949 |
| Activity (Ki) in nM | 1659.587 |
| Polar Surface Area (PSA) | 72.86 |
| 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 | 0.966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.15 |
| Xlogp3 | 5.98 |
| Wlogp | 5.75 |
| Mlogp | 5.07 |
| Silicos-it log p | 4.99 |
| Consensus log p | 5.19 |
| Esol log s | -7.09 |
| Esol solubility (mg/ml) | 0.0000415 |
| Esol solubility (mol/l) | 8.05E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000266 |
| Ali solubility (mol/l) | 5.17E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.28 |
| Silicos-it solubility (mg/ml) | 2.69E-08 |
| Silicos-it solubility (mol/l) | 5.22E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.152 |
| Logd | 4.57 |
| Logp | 5.477 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 9.69E-06 |
| Ppb | 0.9656 |
| Vdss | 1.967 |
| Fu | 0.0228 |
| Cyp1a2-inh | 0.947 |
| Cyp1a2-sub | 0.404 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.129 |
| Cl | 5.432 |
| T12 | 0.054 |
| H-ht | 0.325 |
| Dili | 0.911 |
| Roa | 0.519 |
| Fdamdd | 0.924 |
| Skinsen | 0.472 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.698 |
| Bcf | 2.454 |
| Igc50 | 4.993 |
| Lc50 | 6.358 |
| Lc50dm | 6.151 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.765 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.787 |
| Nr-er-lbd | 0.745 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.382 |
| Sr-hse | 0.614 |
| Sr-mmp | 0.868 |
| Sr-p53 | 0.941 |
| Vol | 503.634 |
| Dense | 1.021 |
| Flex | 0.118 |
| 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 | 0.307 |
| Synth | 2.674 |
| Fsp3 | 0.179 |
| Mce-18 | 73.697 |
| Natural product-likeness | -1.077 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |