| General Information | |
|---|---|
| ZINC ID | ZINC000084586616 |
| Molecular Weight (Da) | 443 |
| SMILES | O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C26N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.61 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.084 |
| Activity (Ki) in nM | 75.8578 |
| 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 | 0.69 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.45 |
| Xlogp3 | 5.28 |
| Wlogp | 4.6 |
| Mlogp | 3.67 |
| Silicos-it log p | 4.58 |
| Consensus log p | 4.32 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.000984 |
| Esol solubility (mol/l) | 0.00000222 |
| Esol class | Moderately |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 0.0000575 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.53 |
| Silicos-it solubility (mg/ml) | 0.00132 |
| Silicos-it solubility (mol/l) | 0.00000297 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.872 |
| Logd | 3.708 |
| Logp | 5.882 |
| F (20%) | 0.995 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 96.63% |
| Vdss | 0.433 |
| Fu | 0.85% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.19 |
| Cyp2c19-inh | 0.397 |
| Cyp2c19-sub | 0.216 |
| Cl | 1.369 |
| T12 | 0.13 |
| H-ht | 0.831 |
| Dili | 0.601 |
| Roa | 0.375 |
| Fdamdd | 0.926 |
| Skinsen | 0.454 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.532 |
| Bcf | 0.862 |
| Igc50 | 5 |
| Lc50 | 3.788 |
| Lc50dm | 4.502 |
| Nr-ar | 0.075 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.359 |
| Nr-aromatase | 0.175 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.945 |
| Sr-are | 0.434 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.373 |
| Sr-mmp | 0.614 |
| Sr-p53 | 0.773 |
| Vol | 467.998 |
| Dense | 0.945 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.697 |
| Synth | 2.707 |
| Fsp3 | 0.731 |
| Mce-18 | 64.4 |
| Natural product-likeness | -0.702 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |