| General Information | |
|---|---|
| ZINC ID | ZINC000084633849 |
| Molecular Weight (Da) | 460 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCO |
| Molecular Formula | C26N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.639 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.079 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 100.43 |
| 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 | 0.467 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.9 |
| Xlogp3 | 4.24 |
| Wlogp | 3.09 |
| Mlogp | 2.47 |
| Silicos-it log p | 4.21 |
| Consensus log p | 3.58 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00671 |
| Esol solubility (mol/l) | 0.0000146 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.0004 |
| Ali solubility (mol/l) | 0.00000087 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 0.000523 |
| Silicos-it solubility (mol/l) | 0.00000114 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4 |
| Logd | 3.475 |
| Logp | 3.808 |
| F (20%) | 0.991 |
| F (30%) | 0.994 |
| Mdck | 2.23E-05 |
| Ppb | 0.9002 |
| Vdss | 0.787 |
| Fu | 0.0284 |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.311 |
| Cl | 3.462 |
| T12 | 0.27 |
| H-ht | 0.886 |
| Dili | 0.419 |
| Roa | 0.573 |
| Fdamdd | 0.883 |
| Skinsen | 0.264 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.23 |
| Bcf | 0.771 |
| Igc50 | 4.479 |
| Lc50 | 4.054 |
| Lc50dm | 4.221 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.228 |
| Nr-aromatase | 0.332 |
| Nr-er | 0.285 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.051 |
| Sr-are | 0.475 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.365 |
| Sr-mmp | 0.427 |
| Sr-p53 | 0.576 |
| Vol | 487.552 |
| Dense | 0.942 |
| Flex | 0.455 |
| 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 | 0.52 |
| Synth | 2.763 |
| Fsp3 | 0.731 |
| Mce-18 | 50.667 |
| Natural product-likeness | -0.907 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |