| General Information | |
|---|---|
| ZINC ID | ZINC000040954017 |
| Molecular Weight (Da) | 443 |
| SMILES | Cc1noc([C@@H](NC(=O)n2c(=O)n(CCN3CCOCC3)c3ccccc32)C(C)(C)C)n1 |
| Molecular Formula | C22N6O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.729 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.357 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 107.42 |
| 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 | 0.6228224 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.26 |
| Xlogp3 | 2.66 |
| Wlogp | 1.47 |
| Mlogp | 1.99 |
| Silicos-it log p | 1.57 |
| Consensus log p | 2.39 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 3.90E-02 |
| Esol solubility (mol/l) | 8.81E-05 |
| Esol class | Moderately |
| Ali log s | -4.57 |
| Ali solubility (mg/ml) | 1.20E-02 |
| Ali solubility (mol/l) | 2.71E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.68 |
| Silicos-it solubility (mg/ml) | 9.29E-03 |
| Silicos-it solubility (mol/l) | 2.10E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.11 |
| 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 | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.275 |
| Logd | 2.877 |
| Logp | 2.702 |
| F (20%) | 0.063 |
| F (30%) | 0.554 |
| Mdck | 2.42E-05 |
| Ppb | 0.8318 |
| Vdss | 1.217 |
| Fu | 0.1834 |
| Cyp1a2-inh | 0.015 |
| Cyp1a2-sub | 0.111 |
| Cyp2c19-inh | 0.257 |
| Cyp2c19-sub | 0.794 |
| Cl | 4.708 |
| T12 | 0.703 |
| H-ht | 0.906 |
| Dili | 0.928 |
| Roa | 0.043 |
| Fdamdd | 0.025 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.684 |
| Bcf | 0.739 |
| Igc50 | 2.038 |
| Lc50 | 4.173 |
| Lc50dm | 4.136 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.289 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.557 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.049 |
| Sr-p53 | 0.015 |
| Vol | 437.529 |
| Dense | 1.011 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.645 |
| Fsp3 | 3.299 |
| Mce-18 | 0.545 |
| Natural product-likeness | 80.882 |
| Alarm nmr | -1.591 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |