| General Information | |
|---|---|
| ZINC ID | ZINC000072139890 |
| Molecular Weight (Da) | 421 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O |
| Molecular Formula | C25N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.513 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.554 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 56.75 |
| 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 | 0.88793695 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.4 |
| Xlogp3 | 3.45 |
| Wlogp | 2.71 |
| Mlogp | 2.23 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.34 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 1.51E-02 |
| Esol solubility (mol/l) | 3.59E-05 |
| Esol class | Moderately |
| Ali log s | -4.32 |
| Ali solubility (mg/ml) | 2.00E-02 |
| Ali solubility (mol/l) | 4.75E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 1.37E-04 |
| Silicos-it solubility (mol/l) | 3.25E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| 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 | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.578 |
| Logd | 4.018 |
| Logp | 4.369 |
| F (20%) | 0.042 |
| F (30%) | 0.021 |
| Mdck | 1.33E-05 |
| Ppb | 0.8789 |
| Vdss | 1.582 |
| Fu | 0.0903 |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.739 |
| Cyp2c19-inh | 0.688 |
| Cyp2c19-sub | 0.061 |
| Cl | 7.636 |
| T12 | 0.588 |
| H-ht | 0.793 |
| Dili | 0.5 |
| Roa | 0.091 |
| Fdamdd | 0.4 |
| Skinsen | 0.154 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.439 |
| Bcf | 1.179 |
| Igc50 | 4.661 |
| Lc50 | 5.409 |
| Lc50dm | 4.916 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.476 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.71 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.616 |
| Sr-mmp | 0.35 |
| Sr-p53 | 0.046 |
| Vol | 447.206 |
| Dense | 0.94 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.625 |
| Fsp3 | 2.517 |
| Mce-18 | 0.44 |
| Natural product-likeness | 50.111 |
| Alarm nmr | -1.285 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |