| General Information | |
|---|---|
| ZINC ID | ZINC000095593991 |
| Molecular Weight (Da) | 352 |
| SMILES | CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21 |
| Molecular Formula | C20N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.13 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.253 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.1475985 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.8 |
| Xlogp3 | 3.58 |
| Wlogp | 3.3 |
| Mlogp | 2.48 |
| Silicos-it log p | 3.16 |
| Consensus log p | 3.06 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 0.02 |
| Esol solubility (mol/l) | 0.0000568 |
| Esol class | Moderately |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 0.00682 |
| Ali solubility (mol/l) | 0.0000193 |
| Ali class | Moderately |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 0.000313 |
| Silicos-it solubility (mol/l) | 0.00000088 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.263 |
| Logd | 3.154 |
| Logp | 3.507 |
| F (20%) | 0.005 |
| F (30%) | 0.02 |
| Mdck | 1.67E-05 |
| Ppb | 0.9267 |
| Vdss | 1.669 |
| Fu | 0.084 |
| Cyp1a2-inh | 0.711 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.762 |
| Cyp2c19-sub | 0.413 |
| Cl | 5.737 |
| T12 | 0.116 |
| H-ht | 0.357 |
| Dili | 0.831 |
| Roa | 0.018 |
| Fdamdd | 0.22 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.247 |
| Bcf | 1.044 |
| Igc50 | 3.909 |
| Lc50 | 4.407 |
| Lc50dm | 4.555 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.707 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.156 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.395 |
| Sr-p53 | 0.556 |
| Vol | 369.283 |
| Dense | 0.954 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.691 |
| Synth | 2.366 |
| Fsp3 | 0.35 |
| Mce-18 | 18 |
| Natural product-likeness | -1.492 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |