| General Information | |
|---|---|
| ZINC ID | ZINC000095555776 |
| Molecular Weight (Da) | 374 |
| SMILES | O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OC[C@@H]2c1ccccc1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.971 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.141 |
| Activity (Ki) in nM | 97.724 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 1.01841473 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.09 |
| Xlogp3 | 3.73 |
| Wlogp | 3.66 |
| Mlogp | 2.43 |
| Silicos-it log p | 3.68 |
| Consensus log p | 3.32 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 0.008 |
| Esol solubility (mol/l) | 0.0000214 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 0.00767 |
| Ali solubility (mol/l) | 0.0000205 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.00013 |
| Silicos-it solubility (mol/l) | 0.00000034 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.414 |
| Logd | 3.115 |
| Logp | 3.967 |
| F (20%) | 0.354 |
| F (30%) | 0.974 |
| Mdck | 1.87E-05 |
| Ppb | 0.9631 |
| Vdss | 2.187 |
| Fu | 0.0257 |
| Cyp1a2-inh | 0.376 |
| Cyp1a2-sub | 0.226 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.198 |
| Cl | 2.1 |
| T12 | 0.05 |
| H-ht | 0.809 |
| Dili | 0.934 |
| Roa | 0.54 |
| Fdamdd | 0.956 |
| Skinsen | 0.248 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.474 |
| Bcf | 0.962 |
| Igc50 | 4.638 |
| Lc50 | 5.732 |
| Lc50dm | 5.271 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.862 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.5 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.737 |
| Sr-are | 0.568 |
| Sr-atad5 | 0.486 |
| Sr-hse | 0.45 |
| Sr-mmp | 0.552 |
| Sr-p53 | 0.758 |
| Vol | 388.218 |
| Dense | 0.964 |
| Flex | 0.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.761 |
| Synth | 2.834 |
| Fsp3 | 0.304 |
| Mce-18 | 86.667 |
| Natural product-likeness | -0.538 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |