| General Information | |
|---|---|
| ZINC ID | ZINC000040835286 |
| Molecular Weight (Da) | 436 |
| SMILES | CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(C)C)cc1)n2CCC(C)C |
| Molecular Formula | C27N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.081 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 5.868 |
| Activity (Ki) in nM | 2.399 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92024219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.77 |
| Xlogp3 | 5.98 |
| Wlogp | 5.94 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.82 |
| Consensus log p | 5.31 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000513 |
| Esol solubility (mol/l) | 0.00000118 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.0000772 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.96 |
| Silicos-it solubility (mg/ml) | 0.00000475 |
| Silicos-it solubility (mol/l) | 1.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.663 |
| Logd | 4.568 |
| Logp | 5.146 |
| F (20%) | 0.047 |
| F (30%) | 0.8 |
| Mdck | 1.67E-05 |
| Ppb | 0.9569 |
| Vdss | 0.947 |
| Fu | 0.0249 |
| Cyp1a2-inh | 0.115 |
| Cyp1a2-sub | 0.616 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.185 |
| Cl | 6.815 |
| T12 | 0.385 |
| H-ht | 0.554 |
| Dili | 0.912 |
| Roa | 0.094 |
| Fdamdd | 0.223 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.867 |
| Bcf | 2.036 |
| Igc50 | 4.643 |
| Lc50 | 5.372 |
| Lc50dm | 5.338 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.48 |
| Nr-aromatase | 0.805 |
| Nr-er | 0.26 |
| Nr-er-lbd | 0.533 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.378 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.152 |
| Sr-mmp | 0.452 |
| Sr-p53 | 0.266 |
| Vol | 479.358 |
| Dense | 0.908 |
| Flex | 0.647 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.396 |
| Synth | 2.341 |
| Fsp3 | 0.481 |
| Mce-18 | 20 |
| Natural product-likeness | -1.63 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |