| General Information | |
|---|---|
| ZINC ID | ZINC000095598002 |
| Molecular Weight (Da) | 401 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C(C)(C)C)nn(C)c21 |
| Molecular Formula | C23N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.76 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.081 |
| Activity (Ki) in nM | 3548.134 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.71378117 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.6 |
| Xlogp3 | 5.14 |
| Wlogp | 4.29 |
| Mlogp | 3.1 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.25 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 2.18E-03 |
| Esol solubility (mol/l) | 5.45E-06 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 1.86E-04 |
| Ali solubility (mol/l) | 4.65E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 7.01E-04 |
| Silicos-it solubility (mol/l) | 1.75E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.89 |
| Logd | 3.888 |
| Logp | 4.85 |
| F (20%) | 0.599 |
| F (30%) | 0.84 |
| Mdck | 1.69E-05 |
| Ppb | 0.9555 |
| Vdss | 1.663 |
| Fu | 0.0579 |
| Cyp1a2-inh | 0.394 |
| Cyp1a2-sub | 0.847 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.524 |
| Cl | 4.752 |
| T12 | 0.032 |
| H-ht | 0.203 |
| Dili | 0.553 |
| Roa | 0.086 |
| Fdamdd | 0.725 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.596 |
| Bcf | 0.916 |
| Igc50 | 4.247 |
| Lc50 | 4.698 |
| Lc50dm | 4.645 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.05 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.884 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.369 |
| Sr-mmp | 0.748 |
| Sr-p53 | 0.188 |
| Vol | 429.08 |
| Dense | 0.933 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.736 |
| Fsp3 | 2.763 |
| Mce-18 | 0.696 |
| Natural product-likeness | 48.462 |
| Alarm nmr | -1.067 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |