| General Information | |
|---|---|
| ZINC ID | ZINC000062225258 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCC1=NN(C(=O)NCC2CCCCC2)C[C@H]1c1ccccc1 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.97 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.76 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 0.835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.1 |
| Xlogp3 | 5.32 |
| Wlogp | 4.55 |
| Mlogp | 4.29 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.61 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00379 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 0.000347 |
| Ali solubility (mol/l) | 0.00000097 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 0.00024 |
| Silicos-it solubility (mol/l) | 0.00000067 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.596 |
| Logd | 4.763 |
| Logp | 6.283 |
| F (20%) | 0.977 |
| F (30%) | 0.883 |
| Mdck | 2.74E-05 |
| Ppb | 0.9425 |
| Vdss | 0.893 |
| Fu | 0.0345 |
| Cyp1a2-inh | 0.184 |
| Cyp1a2-sub | 0.741 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.87 |
| Cl | 2.422 |
| T12 | 0.083 |
| H-ht | 0.409 |
| Dili | 0.793 |
| Roa | 0.169 |
| Fdamdd | 0.062 |
| Skinsen | 0.218 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.915 |
| Bcf | 1.31 |
| Igc50 | 4.993 |
| Lc50 | 6.009 |
| Lc50dm | 4.804 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.047 |
| Nr-er | 0.479 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.189 |
| Sr-are | 0.096 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.696 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.233 |
| Vol | 391.997 |
| Dense | 0.906 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.662 |
| Synth | 2.977 |
| Fsp3 | 0.636 |
| Mce-18 | 51.667 |
| Natural product-likeness | -0.341 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |