| General Information | |
|---|---|
| ZINC ID | ZINC000040429843 |
| Molecular Weight (Da) | 390 |
| SMILES | CC(C)(C)[C@@H](CO)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C20N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.441 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.299 |
| Activity (Ki) in nM | 15.136 |
| Polar Surface Area (PSA) | 88.73 |
| 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 | 0.22319385 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.82 |
| Xlogp3 | 1.86 |
| Wlogp | 0.72 |
| Mlogp | 1.67 |
| Silicos-it log p | 1.11 |
| Consensus log p | 1.84 |
| Esol log s | -3.14 |
| Esol solubility (mg/ml) | 2.81E-01 |
| Esol solubility (mol/l) | 7.20E-04 |
| Esol class | Soluble |
| Ali log s | -3.34 |
| Ali solubility (mg/ml) | 1.77E-01 |
| Ali solubility (mol/l) | 4.52E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.18 |
| Silicos-it solubility (mg/ml) | 2.57E-01 |
| Silicos-it solubility (mol/l) | 6.58E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.36 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.1 |
| Logd | 2.496 |
| Logp | 2.377 |
| F (20%) | 0.145 |
| F (30%) | 0.018 |
| Mdck | 4.15E-05 |
| Ppb | 0.5133 |
| Vdss | 0.751 |
| Fu | 0.4939 |
| Cyp1a2-inh | 0.017 |
| Cyp1a2-sub | 0.096 |
| Cyp2c19-inh | 0.054 |
| Cyp2c19-sub | 0.83 |
| Cl | 3.708 |
| T12 | 0.825 |
| H-ht | 0.118 |
| Dili | 0.348 |
| Roa | 0.032 |
| Fdamdd | 0.01 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.229 |
| Bcf | 0.533 |
| Igc50 | 2.035 |
| Lc50 | 3.162 |
| Lc50dm | 3.345 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.105 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.183 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.226 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.023 |
| Sr-p53 | 0.018 |
| Vol | 394.772 |
| Dense | 0.988 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.798 |
| Fsp3 | 3.085 |
| Mce-18 | 0.6 |
| Natural product-likeness | 65 |
| Alarm nmr | -0.867 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |