| General Information | |
|---|---|
| ZINC ID | ZINC000084596802 |
| Molecular Weight (Da) | 457 |
| 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 | 128.047 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.48 |
| Activity (Ki) in nM | 3090.3 |
| 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 | 0.67 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.85 |
| Xlogp3 | 6.63 |
| Wlogp | 4.85 |
| Mlogp | 3.87 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.78 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.0000003 |
| Esol class | Poorly sol |
| Ali log s | -8.29 |
| Ali solubility (mg/ml) | 0.00000236 |
| Ali solubility (mol/l) | 5.16E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.34 |
| Silicos-it solubility (mg/ml) | 0.00207 |
| Silicos-it solubility (mol/l) | 0.00000454 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.116 |
| Logd | 3.224 |
| Logp | 6.766 |
| F (20%) | 0.993 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 96.35% |
| Vdss | 0.575 |
| Fu | 0.47% |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.175 |
| Cyp2c19-inh | 0.529 |
| Cyp2c19-sub | 0.088 |
| Cl | 2.158 |
| T12 | 0.148 |
| H-ht | 0.967 |
| Dili | 0.671 |
| Roa | 0.885 |
| Fdamdd | 0.875 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.446 |
| Bcf | 1.034 |
| Igc50 | 5.195 |
| Lc50 | 3.183 |
| Lc50dm | 4.844 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.296 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.381 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.675 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.809 |
| Vol | 485.294 |
| Dense | 0.94 |
| 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 | - |
| Toxicophores | 0 |
| Qed | 0.64 |
| Synth | 3.081 |
| Fsp3 | 0.741 |
| Mce-18 | 82.851 |
| Natural product-likeness | -0.544 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |