| General Information | |
|---|---|
| ZINC ID | ZINC000013679566 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1 |
| Molecular Formula | C20N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.198 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 4.41 |
| Activity (Ki) in nM | 257.04 |
| 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 | 1.135113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.69 |
| Xlogp3 | 4.31 |
| Wlogp | 3.49 |
| Mlogp | 3.16 |
| Silicos-it log p | 3.12 |
| Consensus log p | 3.56 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 0.0117 |
| Esol solubility (mol/l) | 0.0000344 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00285 |
| Ali solubility (mol/l) | 0.00000837 |
| Ali class | Moderately |
| Silicos-it logsw | -5.62 |
| Silicos-it solubility (mg/ml) | 0.000807 |
| Silicos-it solubility (mol/l) | 0.00000237 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.692 |
| Logd | 4.177 |
| Logp | 4.104 |
| F (20%) | 0.077 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 94.80% |
| Vdss | 0.793 |
| Fu | 5.78% |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.608 |
| Cyp2c19-inh | 0.485 |
| Cyp2c19-sub | 0.783 |
| Cl | 9.762 |
| T12 | 0.039 |
| H-ht | 0.369 |
| Dili | 0.759 |
| Roa | 0.848 |
| Fdamdd | 0.216 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.934 |
| Bcf | 0.778 |
| Igc50 | 4.38 |
| Lc50 | 5.084 |
| Lc50dm | 5.003 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.538 |
| Nr-aromatase | 0.748 |
| Nr-er | 0.628 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.605 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.598 |
| Sr-p53 | 0.095 |
| Vol | 365.765 |
| Dense | 0.93 |
| Flex | 0.444 |
| 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 | 0.779 |
| Synth | 2.323 |
| Fsp3 | 0.5 |
| Mce-18 | 35 |
| Natural product-likeness | -1.389 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |