| General Information | |
|---|---|
| ZINC ID | ZINC000034029595 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCCn1cc(-c2nc(Cc3ccccc3)no2)c2ccccc21 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.064 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.146 |
| Activity (Ki) in nM | 8709.64 |
| Polar Surface Area (PSA) | 43.85 |
| 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 | 1.16625082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.17 |
| Xlogp3 | 5.56 |
| Wlogp | 5.47 |
| Mlogp | 3.59 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.81 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 0.000884 |
| Esol solubility (mol/l) | 0.00000256 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000198 |
| Ali solubility (mol/l) | 0.00000057 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 0.0000016 |
| Silicos-it solubility (mol/l) | 4.62E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| 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 | 1 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.295 |
| Logd | 4.747 |
| Logp | 5.541 |
| F (20%) | 0.182 |
| F (30%) | 0.04 |
| Mdck | - |
| Ppb | 97.86% |
| Vdss | 2.759 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.602 |
| Cyp1a2-sub | 0.419 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.056 |
| Cl | 6.942 |
| T12 | 0.138 |
| H-ht | 0.5 |
| Dili | 0.976 |
| Roa | 0.095 |
| Fdamdd | 0.109 |
| Skinsen | 0.095 |
| Ec | 0.003 |
| Ei | 0.079 |
| Respiratory | 0.934 |
| Bcf | 2.464 |
| Igc50 | 4.865 |
| Lc50 | 5.472 |
| Lc50dm | 4.462 |
| Nr-ar | 0.633 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.068 |
| Nr-er | 0.899 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.154 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.911 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.392 |
| Sr-p53 | 0.051 |
| Vol | 372.895 |
| Dense | 0.926 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.417 |
| Synth | 2.158 |
| Fsp3 | 0.273 |
| Mce-18 | 19 |
| Natural product-likeness | -1.469 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |