| General Information | |
|---|---|
| ZINC ID | ZINC000035907357 |
| Molecular Weight (Da) | 389 |
| SMILES | O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2ccccc12 |
| Molecular Formula | C23N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.004 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.428 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 80.32 |
| 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 | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.85 |
| Xlogp3 | 3.7 |
| Wlogp | 3.45 |
| Mlogp | 2.02 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.13 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 0.0114 |
| Esol solubility (mol/l) | 0.0000294 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00326 |
| Ali solubility (mol/l) | 0.00000837 |
| Ali class | Moderately |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.0000138 |
| Silicos-it solubility (mol/l) | 3.53E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.855 |
| Logd | 3.056 |
| Logp | 3.399 |
| F (20%) | 0.971 |
| F (30%) | 0.929 |
| Mdck | 2.34E-05 |
| Ppb | 0.9482 |
| Vdss | 1.131 |
| Fu | 0.038 |
| Cyp1a2-inh | 0.635 |
| Cyp1a2-sub | 0.068 |
| Cyp2c19-inh | 0.701 |
| Cyp2c19-sub | 0.16 |
| Cl | 3.504 |
| T12 | 0.161 |
| H-ht | 0.945 |
| Dili | 0.916 |
| Roa | 0.849 |
| Fdamdd | 0.294 |
| Skinsen | 0.303 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.498 |
| Bcf | 0.924 |
| Igc50 | 3.599 |
| Lc50 | 4.301 |
| Lc50dm | 5.419 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.714 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.188 |
| Sr-hse | 0.362 |
| Sr-mmp | 0.696 |
| Sr-p53 | 0.568 |
| Vol | 405.135 |
| Dense | 0.961 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.698 |
| Synth | 2.188 |
| Fsp3 | 0.261 |
| Mce-18 | 46.897 |
| Natural product-likeness | -1.144 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |