| General Information | |
|---|---|
| ZINC ID | ZINC000040425361 |
| Molecular Weight (Da) | 404 |
| SMILES | CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O |
| Molecular Formula | C20N4O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.816 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.099 |
| Activity (Ki) in nM | 91.201 |
| Polar Surface Area (PSA) | 128.58 |
| 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 | 0.582 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.53 |
| Xlogp3 | 1.33 |
| Wlogp | 0.8 |
| Mlogp | 1.22 |
| Silicos-it log p | 0.66 |
| Consensus log p | 1.31 |
| Esol log s | -2.95 |
| Esol solubility (mg/ml) | 0.45 |
| Esol solubility (mol/l) | 0.00111 |
| Esol class | Soluble |
| Ali log s | -3.63 |
| Ali solubility (mg/ml) | 0.0945 |
| Ali solubility (mol/l) | 0.000234 |
| Ali class | Soluble |
| Silicos-it logsw | -2.88 |
| Silicos-it solubility (mg/ml) | 0.531 |
| Silicos-it solubility (mol/l) | 0.00131 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.82 |
| 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 | 1 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.027 |
| Logd | 1.729 |
| Logp | 1.503 |
| F (20%) | 0.573 |
| F (30%) | 0.011 |
| Mdck | 4.12E-05 |
| Ppb | 0.4526 |
| Vdss | 0.452 |
| Fu | 0.516 |
| Cyp1a2-inh | 0.007 |
| Cyp1a2-sub | 0.092 |
| Cyp2c19-inh | 0.037 |
| Cyp2c19-sub | 0.156 |
| Cl | 3.24 |
| T12 | 0.563 |
| H-ht | 0.168 |
| Dili | 0.135 |
| Roa | 0.009 |
| Fdamdd | 0.022 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.208 |
| Bcf | 0.622 |
| Igc50 | 2.043 |
| Lc50 | 2.57 |
| Lc50dm | 3.446 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.41 |
| Nr-aromatase | 0.049 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.189 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.439 |
| Sr-p53 | 0.254 |
| Vol | 400.926 |
| Dense | 1.008 |
| Flex | 0.368 |
| 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 | 0.694 |
| Synth | 3.37 |
| Fsp3 | 0.55 |
| Mce-18 | 76.419 |
| Natural product-likeness | -0.18 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |