| General Information | |
|---|---|
| ZINC ID | ZINC000096938362 |
| Molecular Weight (Da) | 364 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)NN3CCCCC3)ncc21 |
| Molecular Formula | C22N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.159 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.742 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.98060798 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.78 |
| Xlogp3 | 4.68 |
| Wlogp | 4.13 |
| Mlogp | 3.18 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.88 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00416 |
| Esol solubility (mol/l) | 0.0000114 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00126 |
| Ali solubility (mol/l) | 0.00000346 |
| Ali class | Moderately |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 0.000131 |
| Silicos-it solubility (mol/l) | 0.00000036 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.488 |
| Logd | 3.979 |
| Logp | 4.658 |
| F (20%) | 0.093 |
| F (30%) | 0.252 |
| Mdck | 1.29E-05 |
| Ppb | 0.955 |
| Vdss | 2.025 |
| Fu | 0.0505 |
| Cyp1a2-inh | 0.296 |
| Cyp1a2-sub | 0.839 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.794 |
| Cl | 6.877 |
| T12 | 0.044 |
| H-ht | 0.773 |
| Dili | 0.937 |
| Roa | 0.58 |
| Fdamdd | 0.926 |
| Skinsen | 0.096 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.755 |
| Bcf | 1.221 |
| Igc50 | 4.584 |
| Lc50 | 5.231 |
| Lc50dm | 5.077 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.924 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.32 |
| Sr-are | 0.648 |
| Sr-atad5 | 0.16 |
| Sr-hse | 0.785 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.883 |
| Vol | 389.164 |
| Dense | 0.936 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.655 |
| Synth | 2.421 |
| Fsp3 | 0.455 |
| Mce-18 | 46.25 |
| Natural product-likeness | -0.918 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |