| General Information | |
|---|---|
| ZINC ID | ZINC000049803609 |
| Molecular Weight (Da) | 402 |
| SMILES | CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O |
| Molecular Formula | C21N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.129 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.749 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 108.35 |
| 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 | 0.54166114 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.41 |
| Xlogp3 | 2.75 |
| Wlogp | 2.08 |
| Mlogp | 2.22 |
| Silicos-it log p | 1.55 |
| Consensus log p | 2.4 |
| Esol log s | -3.77 |
| Esol solubility (mg/ml) | 0.0684 |
| Esol solubility (mol/l) | 0.00017 |
| Esol class | Soluble |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.0084 |
| Ali solubility (mol/l) | 0.0000209 |
| Ali class | Moderately |
| Silicos-it logsw | -3.64 |
| Silicos-it solubility (mg/ml) | 0.0914 |
| Silicos-it solubility (mol/l) | 0.000227 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.866 |
| Logd | 2.763 |
| Logp | 2.884 |
| F (20%) | 0.044 |
| F (30%) | 0.04 |
| Mdck | 4.55E-05 |
| Ppb | 0.6543 |
| Vdss | 0.551 |
| Fu | 0.2464 |
| Cyp1a2-inh | 0.014 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.331 |
| Cyp2c19-sub | 0.271 |
| Cl | 4.512 |
| T12 | 0.515 |
| H-ht | 0.407 |
| Dili | 0.177 |
| Roa | 0.008 |
| Fdamdd | 0.602 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.073 |
| Bcf | 0.94 |
| Igc50 | 2.878 |
| Lc50 | 4.191 |
| Lc50dm | 4.567 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.266 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.411 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.215 |
| Sr-mmp | 0.444 |
| Sr-p53 | 0.021 |
| Vol | 409.432 |
| Dense | 0.982 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.798 |
| Synth | 3.146 |
| Fsp3 | 0.571 |
| Mce-18 | 69.364 |
| Natural product-likeness | -0.464 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |