| General Information | |
|---|---|
| ZINC ID | ZINC000059050241 |
| 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 | 3.71 |
| Xlogp3 | 3.53 |
| Wlogp | 4.17 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.83 |
| 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 | -4.578 |
| Logd | 2.911 |
| Logp | 3.49 |
| F (20%) | 0.074 |
| F (30%) | 0.958 |
| Mdck | - |
| Ppb | 64.38% |
| Vdss | 1.36 |
| Fu | 8.82% |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.709 |
| Cyp2c19-inh | 0.719 |
| Cyp2c19-sub | 0.368 |
| Cl | 5.345 |
| T12 | 0.221 |
| H-ht | 0.927 |
| Dili | 0.235 |
| Roa | 0.977 |
| Fdamdd | 0.822 |
| Skinsen | 0.345 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.035 |
| Bcf | 0.561 |
| Igc50 | 2.768 |
| Lc50 | 3.248 |
| Lc50dm | 5.377 |
| Nr-ar | 0.188 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.194 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.427 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.403 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.215 |
| 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 |