| General Information | |
|---|---|
| ZINC ID | ZINC000072125026 |
| Molecular Weight (Da) | 393 |
| SMILES | CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O |
| Molecular Formula | C23N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.517 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.711 |
| Activity (Ki) in nM | 10 |
| 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 | 0.72507655 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.98 |
| Xlogp3 | 2.49 |
| Wlogp | 2.07 |
| Mlogp | 1.81 |
| Silicos-it log p | 3.3 |
| Consensus log p | 2.73 |
| Esol log s | -3.75 |
| Esol solubility (mg/ml) | 6.94E-02 |
| Esol solubility (mol/l) | 1.77E-04 |
| Esol class | Soluble |
| Ali log s | -3.33 |
| Ali solubility (mg/ml) | 1.85E-01 |
| Ali solubility (mol/l) | 4.71E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 3.29E-04 |
| Silicos-it solubility (mol/l) | 8.39E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.93 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.984 |
| Logd | 3.549 |
| Logp | 3.755 |
| F (20%) | 0.151 |
| F (30%) | 0.025 |
| Mdck | 1.21E-05 |
| Ppb | 0.7918 |
| Vdss | 1.594 |
| Fu | 0.2051 |
| Cyp1a2-inh | 0.417 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.466 |
| Cyp2c19-sub | 0.06 |
| Cl | 6.407 |
| T12 | 0.687 |
| H-ht | 0.795 |
| Dili | 0.381 |
| Roa | 0.173 |
| Fdamdd | 0.309 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.442 |
| Bcf | 0.976 |
| Igc50 | 4.37 |
| Lc50 | 5.121 |
| Lc50dm | 4.827 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.197 |
| Nr-aromatase | 0.222 |
| Nr-er | 0.129 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.644 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.667 |
| Sr-mmp | 0.219 |
| Sr-p53 | 0.089 |
| Vol | 412.614 |
| Dense | 0.951 |
| Flex | 24 |
| Nstereo | 0.25 |
| 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 | 0.698 |
| Fsp3 | 2.448 |
| Mce-18 | 0.391 |
| Natural product-likeness | 48.562 |
| Alarm nmr | -1.335 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |