| General Information | |
|---|---|
| ZINC ID | ZINC000084586612 |
| Molecular Weight (Da) | 403 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O |
| Molecular Formula | C23N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.763 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.952 |
| Activity (Ki) in nM | 346.737 |
| 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 | 0.63246387 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.1 |
| Xlogp3 | 4.82 |
| Wlogp | 3.68 |
| Mlogp | 3.05 |
| Silicos-it log p | 3.77 |
| Consensus log p | 3.68 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00299 |
| Esol solubility (mol/l) | 0.00000742 |
| Esol class | Moderately |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 0.000157 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.73 |
| Silicos-it solubility (mg/ml) | 0.00746 |
| Silicos-it solubility (mol/l) | 0.0000185 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.859 |
| Logd | 2.681 |
| Logp | 4.477 |
| F (20%) | 0.941 |
| F (30%) | 0.927 |
| Mdck | 2.20E-05 |
| Ppb | 0.9732 |
| Vdss | 0.39 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.504 |
| Cyp2c19-inh | 0.318 |
| Cyp2c19-sub | 0.294 |
| Cl | 1.323 |
| T12 | 0.285 |
| H-ht | 0.864 |
| Dili | 0.633 |
| Roa | 0.191 |
| Fdamdd | 0.82 |
| Skinsen | 0.335 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.323 |
| Bcf | 0.679 |
| Igc50 | 4.498 |
| Lc50 | 4.429 |
| Lc50dm | 4.167 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.256 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.271 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.156 |
| Sr-p53 | 0.051 |
| Vol | 424.667 |
| Dense | 0.947 |
| 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 | 0.786 |
| Synth | 2.622 |
| Fsp3 | 0.696 |
| Mce-18 | 52.308 |
| Natural product-likeness | -0.789 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |