| General Information | |
|---|---|
| ZINC ID | ZINC000045495255 |
| Molecular Weight (Da) | 394 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.146 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 4.891 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 58.36 |
| 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 | 0.85397994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.65 |
| Xlogp3 | 4.86 |
| Wlogp | 4.86 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.28 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 2.91E-03 |
| Esol solubility (mol/l) | 7.41E-06 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 5.96E-04 |
| Ali solubility (mol/l) | 1.51E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 5.42E-05 |
| Silicos-it solubility (mol/l) | 1.38E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.597 |
| Logd | 3.752 |
| Logp | 4.125 |
| F (20%) | 0.011 |
| F (30%) | 0.041 |
| Mdck | 1.69E-05 |
| Ppb | 0.9032 |
| Vdss | 0.996 |
| Fu | 0.0578 |
| Cyp1a2-inh | 0.39 |
| Cyp1a2-sub | 0.269 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.175 |
| Cl | 8.589 |
| T12 | 0.822 |
| H-ht | 0.366 |
| Dili | 0.78 |
| Roa | 0.157 |
| Fdamdd | 0.389 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.676 |
| Bcf | 1.157 |
| Igc50 | 4.529 |
| Lc50 | 5.219 |
| Lc50dm | 4.862 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.702 |
| Nr-aromatase | 0.471 |
| Nr-er | 0.407 |
| Nr-er-lbd | 0.656 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.409 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.266 |
| Sr-mmp | 0.733 |
| Sr-p53 | 0.697 |
| Vol | 427.47 |
| Dense | 0.92 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.594 |
| Fsp3 | 2.282 |
| Mce-18 | 0.417 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.36 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |