| General Information | |
|---|---|
| ZINC ID | ZINC000072125169 |
| Molecular Weight (Da) | 419 |
| SMILES | O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1 |
| Molecular Formula | C25N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.711 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.182 |
| Activity (Ki) in nM | 3.162 |
| 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 | 0.78905063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.09 |
| Xlogp3 | 2.87 |
| Wlogp | 2.4 |
| Mlogp | 2.64 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.15 |
| Esol log s | -4.07 |
| Esol solubility (mg/ml) | 3.58E-02 |
| Esol solubility (mol/l) | 8.56E-05 |
| Esol class | Moderately |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 7.95E-02 |
| Ali solubility (mol/l) | 1.90E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.27 |
| Silicos-it solubility (mg/ml) | 2.27E-04 |
| Silicos-it solubility (mol/l) | 5.42E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.288 |
| Logd | 3.8 |
| Logp | 4.189 |
| F (20%) | 0.88 |
| F (30%) | 0.202 |
| Mdck | 1.10E-05 |
| Ppb | 0.8394 |
| Vdss | 1.729 |
| Fu | 0.1019 |
| Cyp1a2-inh | 0.247 |
| Cyp1a2-sub | 0.844 |
| Cyp2c19-inh | 0.607 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.314 |
| T12 | 0.511 |
| H-ht | 0.911 |
| Dili | 0.168 |
| Roa | 0.14 |
| Fdamdd | 0.926 |
| Skinsen | 0.182 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.538 |
| Bcf | 1.277 |
| Igc50 | 4.708 |
| Lc50 | 5.402 |
| Lc50dm | 5.205 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.171 |
| Nr-aromatase | 0.777 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.642 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.362 |
| Sr-p53 | 0.066 |
| Vol | 438.65 |
| Dense | 0.953 |
| Flex | 27 |
| Nstereo | 0.259 |
| 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 | 0.633 |
| Fsp3 | 2.539 |
| Mce-18 | 0.44 |
| Natural product-likeness | 61.111 |
| Alarm nmr | -1.284 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |