| General Information | |
|---|---|
| ZINC ID | ZINC000059050239 |
| Molecular Weight (Da) | 466 |
| SMILES | CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1 |
| Molecular Formula | C28N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.023 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 3.691 |
| Activity (Ki) in nM | 2.8184 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.723 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.83 |
| Xlogp3 | 3.53 |
| Wlogp | 4.17 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.85 |
| Esol log s | -4.49 |
| Esol solubility (mg/ml) | 0.0152 |
| Esol solubility (mol/l) | 0.0000326 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 0.0131 |
| Ali solubility (mol/l) | 0.0000282 |
| Ali class | Moderately |
| Silicos-it logsw | -6.37 |
| Silicos-it solubility (mg/ml) | 0.000198 |
| Silicos-it solubility (mol/l) | 0.00000042 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.07 |
| Logd | 3.044 |
| Logp | 3.37 |
| F (20%) | 0.077 |
| F (30%) | 0.963 |
| Mdck | - |
| Ppb | 61.03% |
| Vdss | 1.85 |
| Fu | 14.34% |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.608 |
| Cyp2c19-inh | 0.729 |
| Cyp2c19-sub | 0.401 |
| Cl | 5.651 |
| T12 | 0.22 |
| H-ht | 0.844 |
| Dili | 0.225 |
| Roa | 0.974 |
| Fdamdd | 0.853 |
| Skinsen | 0.48 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.034 |
| Bcf | 0.539 |
| Igc50 | 2.512 |
| Lc50 | 3.026 |
| Lc50dm | 5.334 |
| Nr-ar | 0.115 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.216 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.542 |
| Nr-er-lbd | 0.275 |
| Nr-ppar-gamma | 0.083 |
| Sr-are | 0.275 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.224 |
| Sr-p53 | 0.014 |
| Vol | 493.604 |
| Dense | 0.943 |
| Flex | 0.385 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.635 |
| Synth | 3.244 |
| Fsp3 | 0.643 |
| Mce-18 | 95.087 |
| Natural product-likeness | -0.939 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |