| General Information | |
|---|---|
| ZINC ID | ZINC000013472860 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.84 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 5.353 |
| Activity (Ki) in nM | 20.893 |
| 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 | 1.058 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.22 |
| Xlogp3 | 5.22 |
| Wlogp | 4.19 |
| Mlogp | 3.61 |
| Silicos-it log p | 4.04 |
| Consensus log p | 4.26 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00279 |
| Esol solubility (mol/l) | 0.00000757 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 0.000351 |
| Ali solubility (mol/l) | 0.00000095 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.4 |
| Silicos-it solubility (mg/ml) | 0.000148 |
| Silicos-it solubility (mol/l) | 0.0000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.913 |
| Logd | 4.347 |
| Logp | 4.436 |
| F (20%) | 0.026 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 97.37% |
| Vdss | 1.145 |
| Fu | 2.49% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.829 |
| Cl | 9.731 |
| T12 | 0.035 |
| H-ht | 0.698 |
| Dili | 0.743 |
| Roa | 0.745 |
| Fdamdd | 0.128 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.929 |
| Bcf | 1.212 |
| Igc50 | 4.59 |
| Lc50 | 5.461 |
| Lc50dm | 5.089 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.577 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.55 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.549 |
| Sr-are | 0.692 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.265 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.693 |
| Vol | 400.357 |
| Dense | 0.92 |
| Flex | 0.5 |
| 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 | 0.695 |
| Synth | 2.388 |
| Fsp3 | 0.545 |
| Mce-18 | 36.706 |
| Natural product-likeness | -1.065 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |