| General Information | |
|---|---|
| ZINC ID | ZINC000084616213 |
| Molecular Weight (Da) | 460 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O |
| Molecular Formula | C25N3O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.566 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.012 |
| Activity (Ki) in nM | 2818.383 |
| Polar Surface Area (PSA) | 117.5 |
| 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 | 0.59321022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 2.89 |
| Xlogp3 | 4.16 |
| Wlogp | 2.8 |
| Mlogp | 2.21 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.08 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 6.48E-03 |
| Esol solubility (mol/l) | 1.41E-05 |
| Esol class | Moderately |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 2.12E-04 |
| Ali solubility (mol/l) | 4.62E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.08 |
| Silicos-it solubility (mg/ml) | 3.80E-03 |
| Silicos-it solubility (mol/l) | 8.26E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.15 |
| 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 | 3 |
| Synthetic accessibility | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.5 |
| Logd | 2.189 |
| Logp | 3.543 |
| F (20%) | 0.989 |
| F (30%) | 0.978 |
| Mdck | 2.39E-05 |
| Ppb | 0.9449 |
| Vdss | 0.379 |
| Fu | 0.0144 |
| Cyp1a2-inh | 0.077 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.538 |
| Cyp2c19-sub | 0.213 |
| Cl | 1.847 |
| T12 | 0.722 |
| H-ht | 0.908 |
| Dili | 0.239 |
| Roa | 0.327 |
| Fdamdd | 0.884 |
| Skinsen | 0.221 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.165 |
| Bcf | 0.487 |
| Igc50 | 3.928 |
| Lc50 | 3.638 |
| Lc50dm | 4.048 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.144 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.239 |
| Sr-are | 0.156 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.081 |
| Sr-mmp | 0.057 |
| Sr-p53 | 0.015 |
| Vol | 476.409 |
| Dense | 0.964 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.58 |
| Fsp3 | 2.76 |
| Mce-18 | 0.68 |
| Natural product-likeness | 54 |
| Alarm nmr | -0.869 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |