| General Information | |
|---|---|
| ZINC ID | ZINC000084634757 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C27N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.915 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.875 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 88.4 |
| 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 | 1.105 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.2 |
| Xlogp3 | 5.92 |
| Wlogp | 4.32 |
| Mlogp | 3.64 |
| Silicos-it log p | 4.59 |
| Consensus log p | 4.34 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 0.000304 |
| Esol solubility (mol/l) | 0.00000067 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.0000127 |
| Ali solubility (mol/l) | 2.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.43 |
| Silicos-it solubility (mg/ml) | 0.000168 |
| Silicos-it solubility (mol/l) | 0.00000037 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.299 |
| Logd | 3.312 |
| Logp | 5.815 |
| F (20%) | 0.949 |
| F (30%) | 0.997 |
| Mdck | 2.79E-05 |
| Ppb | 0.9836 |
| Vdss | 0.46 |
| Fu | 0.0032 |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.619 |
| Cyp2c19-sub | 0.367 |
| Cl | 1.705 |
| T12 | 0.169 |
| H-ht | 0.941 |
| Dili | 0.829 |
| Roa | 0.686 |
| Fdamdd | 0.747 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.25 |
| Bcf | 1.042 |
| Igc50 | 5.086 |
| Lc50 | 4.775 |
| Lc50dm | 4.542 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.211 |
| Nr-aromatase | 0.687 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.984 |
| Sr-are | 0.321 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.342 |
| Sr-mmp | 0.439 |
| Sr-p53 | 0.466 |
| Vol | 477.385 |
| Dense | 0.943 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.671 |
| Synth | 2.925 |
| Fsp3 | 0.519 |
| Mce-18 | 78.878 |
| Natural product-likeness | -0.787 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |