| General Information | |
|---|---|
| ZINC ID | ZINC000013472856 |
| Molecular Weight (Da) | 326 |
| SMILES | CCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1 |
| Molecular Formula | C19N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.037 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.984 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.94384658 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.05 |
| Xlogp3 | 3.77 |
| Wlogp | 3.02 |
| Mlogp | 2.94 |
| Silicos-it log p | 2.87 |
| Consensus log p | 3.13 |
| Esol log s | -4.18 |
| Esol solubility (mg/ml) | 0.0215 |
| Esol solubility (mol/l) | 0.0000657 |
| Esol class | Moderately |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 0.00993 |
| Ali solubility (mol/l) | 0.0000304 |
| Ali class | Moderately |
| Silicos-it logsw | -5.21 |
| Silicos-it solubility (mg/ml) | 0.00201 |
| Silicos-it solubility (mol/l) | 0.00000615 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| 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 | 1 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.969 |
| Logd | 3.181 |
| Logp | 3.278 |
| F (20%) | 0.006 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 95.74% |
| Vdss | 1.059 |
| Fu | 5.60% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.388 |
| Cyp2c19-sub | 0.84 |
| Cl | 10.415 |
| T12 | 0.067 |
| H-ht | 0.727 |
| Dili | 0.724 |
| Roa | 0.742 |
| Fdamdd | 0.11 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.913 |
| Bcf | 0.889 |
| Igc50 | 3.485 |
| Lc50 | 4.209 |
| Lc50dm | 4.778 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.598 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.353 |
| Sr-are | 0.552 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.151 |
| Sr-mmp | 0.561 |
| Sr-p53 | 0.586 |
| Vol | 348.469 |
| Dense | 0.936 |
| Flex | 0.333 |
| 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 | 0.916 |
| Synth | 2.366 |
| Fsp3 | 0.474 |
| Mce-18 | 37.714 |
| Natural product-likeness | -1.293 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |