| General Information | |
|---|---|
| ZINC ID | ZINC000084586609 |
| Molecular Weight (Da) | 374 |
| SMILES | O=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C21N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.557 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.156 |
| Activity (Ki) in nM | 177.828 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.62562191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.6 |
| Xlogp3 | 4.23 |
| Wlogp | 2.9 |
| Mlogp | 2.61 |
| Silicos-it log p | 3.3 |
| Consensus log p | 3.13 |
| Esol log s | -4.6 |
| Esol solubility (mg/ml) | 0.00951 |
| Esol solubility (mol/l) | 0.0000254 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000598 |
| Ali solubility (mol/l) | 0.0000016 |
| Ali class | Moderately |
| Silicos-it logsw | -4.34 |
| Silicos-it solubility (mg/ml) | 0.0172 |
| Silicos-it solubility (mol/l) | 0.000046 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.745 |
| Logd | 2.104 |
| Logp | 4.069 |
| F (20%) | 0.988 |
| F (30%) | 0.998 |
| Mdck | 2.58E-05 |
| Ppb | 0.953 |
| Vdss | 0.384 |
| Fu | 0.0104 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.6 |
| Cyp2c19-sub | 0.136 |
| Cl | 2.486 |
| T12 | 0.656 |
| H-ht | 0.918 |
| Dili | 0.165 |
| Roa | 0.338 |
| Fdamdd | 0.871 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.268 |
| Bcf | 0.789 |
| Igc50 | 4.635 |
| Lc50 | 3.622 |
| Lc50dm | 4.37 |
| Nr-ar | 0.33 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.07 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.104 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.041 |
| Sr-p53 | 0.029 |
| Vol | 390.075 |
| Dense | 0.959 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.829 |
| Synth | 2.437 |
| Fsp3 | 0.667 |
| Mce-18 | 45.657 |
| Natural product-likeness | -0.782 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |