| General Information | |
|---|---|
| ZINC ID | ZINC000040956562 |
| Molecular Weight (Da) | 437 |
| SMILES | O=C(N[C@@H]1c2ccccc2CC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C24N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.491 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 3.977 |
| Activity (Ki) in nM | 51.286 |
| 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 | 0.70621216 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.39 |
| Xlogp3 | 1.5 |
| Wlogp | 1.04 |
| Mlogp | 2.31 |
| Silicos-it log p | 1.37 |
| Consensus log p | 1.92 |
| Esol log s | -3.44 |
| Esol solubility (mg/ml) | 1.58E-01 |
| Esol solubility (mol/l) | 3.61E-04 |
| Esol class | Soluble |
| Ali log s | -2.97 |
| Ali solubility (mg/ml) | 4.67E-01 |
| Ali solubility (mol/l) | 1.07E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.64 |
| Silicos-it solubility (mg/ml) | 9.95E-03 |
| Silicos-it solubility (mol/l) | 2.28E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.9 |
| 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 | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.035 |
| Logd | 2.883 |
| Logp | 2.784 |
| F (20%) | 0.246 |
| F (30%) | 0.986 |
| Mdck | 3.08E-05 |
| Ppb | 0.8686 |
| Vdss | 0.819 |
| Fu | 0.0917 |
| Cyp1a2-inh | 0.037 |
| Cyp1a2-sub | 0.112 |
| Cyp2c19-inh | 0.13 |
| Cyp2c19-sub | 0.806 |
| Cl | 4.441 |
| T12 | 0.696 |
| H-ht | 0.525 |
| Dili | 0.097 |
| Roa | 0.037 |
| Fdamdd | 0.097 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.131 |
| Bcf | 0.662 |
| Igc50 | 2.085 |
| Lc50 | 3.489 |
| Lc50dm | 3.761 |
| Nr-ar | 0.443 |
| Nr-ar-lbd | 0.072 |
| Nr-ahr | 0.603 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.412 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.046 |
| Sr-p53 | 0.083 |
| Vol | 438.934 |
| Dense | 0.994 |
| Flex | 29 |
| Nstereo | 0.207 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.651 |
| Fsp3 | 3.35 |
| Mce-18 | 0.417 |
| Natural product-likeness | 90.235 |
| Alarm nmr | -0.664 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |