| General Information | |
|---|---|
| ZINC ID | ZINC000095593873 |
| Molecular Weight (Da) | 359 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.254 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.285 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 71.09 |
| 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 | 1.023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.76 |
| Xlogp3 | 4.39 |
| Wlogp | 3.83 |
| Mlogp | 2.62 |
| Silicos-it log p | 3.8 |
| Consensus log p | 3.48 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00556 |
| Esol solubility (mol/l) | 0.0000155 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 0.000904 |
| Ali solubility (mol/l) | 0.00000251 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 0.0000126 |
| Silicos-it solubility (mol/l) | 3.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| 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 | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.153 |
| Logd | 3.684 |
| Logp | 4.448 |
| F (20%) | 0.844 |
| F (30%) | 0.98 |
| Mdck | 1.27E-05 |
| Ppb | 0.9614 |
| Vdss | 1.361 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.659 |
| Cyp1a2-sub | 0.118 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.128 |
| Cl | 2.025 |
| T12 | 0.147 |
| H-ht | 0.947 |
| Dili | 0.937 |
| Roa | 0.738 |
| Fdamdd | 0.32 |
| Skinsen | 0.374 |
| Ec | 0.003 |
| Ei | 0.084 |
| Respiratory | 0.841 |
| Bcf | 0.972 |
| Igc50 | 4.233 |
| Lc50 | 4.991 |
| Lc50dm | 5.482 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.676 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.214 |
| Sr-hse | 0.605 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.696 |
| Vol | 379.048 |
| Dense | 0.948 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.723 |
| Synth | 2.03 |
| Fsp3 | 0.227 |
| Mce-18 | 45.926 |
| Natural product-likeness | -1.134 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |