| General Information | |
|---|---|
| ZINC ID | ZINC000036488039 |
| Molecular Weight (Da) | 408 |
| SMILES | CCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2 |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.261 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.25 |
| Activity (Ki) in nM | 15.1356 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.688 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.51 |
| Xlogp3 | 4.74 |
| Wlogp | 4.31 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.55 |
| Consensus log p | 4.41 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00232 |
| Esol solubility (mol/l) | 0.00000569 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 0.00349 |
| Ali solubility (mol/l) | 0.00000855 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.00077 |
| Silicos-it solubility (mol/l) | 0.00000189 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.105 |
| Logd | 4.219 |
| Logp | 5.03 |
| F (20%) | 0.755 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 92.01% |
| Vdss | 2.154 |
| Fu | 4.92% |
| Cyp1a2-inh | 0.125 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.43 |
| Cyp2c19-sub | 0.589 |
| Cl | 4.789 |
| T12 | 0.048 |
| H-ht | 0.976 |
| Dili | 0.83 |
| Roa | 0.875 |
| Fdamdd | 0.765 |
| Skinsen | 0.279 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.801 |
| Bcf | 1.763 |
| Igc50 | 4.691 |
| Lc50 | 5.189 |
| Lc50dm | 4.864 |
| Nr-ar | 0.39 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.429 |
| Nr-aromatase | 0.101 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.501 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.085 |
| Sr-p53 | 0.273 |
| Vol | 444.068 |
| Dense | 0.917 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.695 |
| Synth | 2.509 |
| Fsp3 | 0.654 |
| Mce-18 | 67.721 |
| Natural product-likeness | -1.024 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |