| General Information | |
|---|---|
| ZINC ID | ZINC000095596667 |
| Molecular Weight (Da) | 358 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21 |
| Molecular Formula | C20N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.067 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.708 |
| Activity (Ki) in nM | 102.329 |
| 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 | 0.691527 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.51 |
| Xlogp3 | 3.97 |
| Wlogp | 3.38 |
| Mlogp | 2.44 |
| Silicos-it log p | 2.98 |
| Consensus log p | 3.26 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 0.0157 |
| Esol solubility (mol/l) | 0.0000439 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 0.00273 |
| Ali solubility (mol/l) | 0.00000762 |
| Ali class | Moderately |
| Silicos-it logsw | -4.86 |
| Silicos-it solubility (mg/ml) | 0.00496 |
| Silicos-it solubility (mol/l) | 0.0000138 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.847 |
| Logd | 3.368 |
| Logp | 3.938 |
| F (20%) | 0.124 |
| F (30%) | 0.03 |
| Mdck | 2.33E-05 |
| Ppb | 0.9015 |
| Vdss | 2.043 |
| Fu | 0.0684 |
| Cyp1a2-inh | 0.472 |
| Cyp1a2-sub | 0.532 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.372 |
| Cl | 4.684 |
| T12 | 0.068 |
| H-ht | 0.256 |
| Dili | 0.429 |
| Roa | 0.166 |
| Fdamdd | 0.747 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.275 |
| Bcf | 0.636 |
| Igc50 | 3.968 |
| Lc50 | 3.994 |
| Lc50dm | 4.418 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.228 |
| Sr-mmp | 0.469 |
| Sr-p53 | 0.032 |
| Vol | 377.192 |
| Dense | 0.95 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.636 |
| Synth | 2.568 |
| Fsp3 | 0.65 |
| Mce-18 | 41.212 |
| Natural product-likeness | -1.294 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |