| General Information | |
|---|---|
| ZINC ID | ZINC000028648860 |
| Molecular Weight (Da) | 358 |
| SMILES | O=C(NN1CCCCC1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 |
| Molecular Formula | C22N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.114 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.092 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 58.12 |
| 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 | 0.98631489 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.4 |
| Xlogp3 | 3.79 |
| Wlogp | 3.56 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.61 |
| Consensus log p | 3.38 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00873 |
| Esol solubility (mol/l) | 0.0000244 |
| Esol class | Moderately |
| Ali log s | -4.7 |
| Ali solubility (mg/ml) | 0.00708 |
| Ali solubility (mol/l) | 0.0000197 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.0000154 |
| Silicos-it solubility (mol/l) | 4.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.207 |
| Logd | 3.527 |
| Logp | 3.495 |
| F (20%) | 0.732 |
| F (30%) | 0.097 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 1.892 |
| Fu | 2.04% |
| Cyp1a2-inh | 0.521 |
| Cyp1a2-sub | 0.34 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.253 |
| Cl | 8.328 |
| T12 | 0.073 |
| H-ht | 0.947 |
| Dili | 0.982 |
| Roa | 0.634 |
| Fdamdd | 0.376 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.939 |
| Bcf | 0.925 |
| Igc50 | 3.977 |
| Lc50 | 4.687 |
| Lc50dm | 5.313 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.607 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.855 |
| Sr-atad5 | 0.781 |
| Sr-hse | 0.801 |
| Sr-mmp | 0.783 |
| Sr-p53 | 0.934 |
| Vol | 381.255 |
| Dense | 0.939 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.767 |
| Synth | 2.207 |
| Fsp3 | 0.227 |
| Mce-18 | 45.037 |
| Natural product-likeness | -0.918 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |