| General Information | |
|---|---|
| ZINC ID | ZINC000084634151 |
| Molecular Weight (Da) | 486 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(O)CC1 |
| Molecular Formula | C28N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.103 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 4.194 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 91.64 |
| 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 | 0.608 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.52 |
| Xlogp3 | 4.62 |
| Wlogp | 3.2 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.63 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00182 |
| Esol solubility (mol/l) | 0.00000375 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 0.000261 |
| Ali solubility (mol/l) | 0.00000053 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.14 |
| Silicos-it solubility (mg/ml) | 0.00349 |
| Silicos-it solubility (mol/l) | 0.00000718 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.503 |
| Logd | 3.444 |
| Logp | 3.961 |
| F (20%) | 0.994 |
| F (30%) | 0.979 |
| Mdck | - |
| Ppb | 92.09% |
| Vdss | 0.737 |
| Fu | 2.83% |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.731 |
| Cl | 3.346 |
| T12 | 0.113 |
| H-ht | 0.962 |
| Dili | 0.281 |
| Roa | 0.922 |
| Fdamdd | 0.933 |
| Skinsen | 0.26 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.085 |
| Bcf | 0.952 |
| Igc50 | 4.44 |
| Lc50 | 3.315 |
| Lc50dm | 4.967 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.477 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.395 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.502 |
| Sr-mmp | 0.471 |
| Sr-p53 | 0.073 |
| Vol | 513.587 |
| Dense | 0.945 |
| Flex | 0.25 |
| 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 | 0.667 |
| Synth | 2.837 |
| Fsp3 | 0.75 |
| Mce-18 | 67.347 |
| Natural product-likeness | -0.951 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |