| General Information | |
|---|---|
| ZINC ID | ZINC000095593053 |
| Molecular Weight (Da) | 501 |
| SMILES | COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1 |
| Molecular Formula | C27N6O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.906 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 2.538 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 120.26 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.99 |
| Xlogp3 | 3.36 |
| Wlogp | 3.1 |
| Mlogp | 1.83 |
| Silicos-it log p | 2.99 |
| Consensus log p | 2.85 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 0.00757 |
| Esol solubility (mol/l) | 0.0000151 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00137 |
| Ali solubility (mol/l) | 0.00000273 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000465 |
| Silicos-it solubility (mol/l) | 9.29E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.97 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.28 |
| Logd | 3.345 |
| Logp | 3.763 |
| F (20%) | 0.494 |
| F (30%) | 0.708 |
| Mdck | 1.63E-05 |
| Ppb | 0.9737 |
| Vdss | 1.106 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.446 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.78 |
| Cyp2c19-sub | 0.135 |
| Cl | 6.386 |
| T12 | 0.041 |
| H-ht | 0.965 |
| Dili | 0.975 |
| Roa | 0.858 |
| Fdamdd | 0.56 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.068 |
| Bcf | 1.429 |
| Igc50 | 3.559 |
| Lc50 | 4.99 |
| Lc50dm | 5.161 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.779 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.045 |
| Sr-are | 0.724 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.029 |
| Vol | 502.27 |
| Dense | 0.996 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.381 |
| Synth | 2.776 |
| Fsp3 | 0.296 |
| Mce-18 | 59.429 |
| Natural product-likeness | -1.53 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |