| General Information | |
|---|---|
| ZINC ID | ZINC000103266704 |
| Molecular Weight (Da) | 324 |
| SMILES | O=C(NC1CCCCCC1)c1cccnc1OCc1ccccc1 |
| Molecular Formula | C20N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.382 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.311 |
| Activity (Ki) in nM | 478.63 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.996773 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.37 |
| Xlogp3 | 4.28 |
| Wlogp | 3.96 |
| Mlogp | 3 |
| Silicos-it log p | 3.88 |
| Consensus log p | 3.7 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.00976 |
| Esol solubility (mol/l) | 0.0000301 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 0.00277 |
| Ali solubility (mol/l) | 0.00000855 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000136 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| 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 | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.615 |
| Logd | 3.796 |
| Logp | 4.334 |
| F (20%) | 0.947 |
| F (30%) | 0.973 |
| Mdck | 2.07E-05 |
| Ppb | 0.9647 |
| Vdss | 2.124 |
| Fu | 0.0227 |
| Cyp1a2-inh | 0.885 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.106 |
| Cl | 3.892 |
| T12 | 0.116 |
| H-ht | 0.129 |
| Dili | 0.921 |
| Roa | 0.082 |
| Fdamdd | 0.552 |
| Skinsen | 0.218 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.337 |
| Bcf | 0.586 |
| Igc50 | 4.343 |
| Lc50 | 4.801 |
| Lc50dm | 4.275 |
| Nr-ar | 0.295 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.522 |
| Nr-aromatase | 0.603 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.658 |
| Sr-are | 0.202 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.399 |
| Sr-mmp | 0.742 |
| Sr-p53 | 0.328 |
| Vol | 349.926 |
| Dense | 0.926 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.842 |
| Synth | 1.868 |
| Fsp3 | 0.4 |
| Mce-18 | 35 |
| Natural product-likeness | -1.236 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |