| General Information | |
|---|---|
| ZINC ID | ZINC000095553132 |
| Molecular Weight (Da) | 388 |
| SMILES | O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OC[C@H]2c1ccccc1 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.572 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.598 |
| Activity (Ki) in nM | 2.512 |
| 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 | 1.10224711 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.06 |
| Xlogp3 | 4.27 |
| Wlogp | 4.05 |
| Mlogp | 2.64 |
| Silicos-it log p | 3.91 |
| Consensus log p | 3.59 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00321 |
| Esol solubility (mol/l) | 0.00000826 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.00219 |
| Ali solubility (mol/l) | 0.00000563 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000725 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.865 |
| Logd | 3.592 |
| Logp | 4.57 |
| F (20%) | 0.21 |
| F (30%) | 0.991 |
| Mdck | 2.09E-05 |
| Ppb | 0.9683 |
| Vdss | 1.62 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.378 |
| Cyp1a2-sub | 0.304 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.183 |
| Cl | 2.872 |
| T12 | 0.042 |
| H-ht | 0.844 |
| Dili | 0.927 |
| Roa | 0.437 |
| Fdamdd | 0.966 |
| Skinsen | 0.433 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.531 |
| Bcf | 0.921 |
| Igc50 | 4.812 |
| Lc50 | 5.829 |
| Lc50dm | 5.214 |
| Nr-ar | 0.583 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.817 |
| Nr-aromatase | 0.718 |
| Nr-er | 0.347 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.775 |
| Sr-are | 0.655 |
| Sr-atad5 | 0.072 |
| Sr-hse | 0.369 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.723 |
| Vol | 405.514 |
| Dense | 0.957 |
| Flex | 0.138 |
| 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 | 0.736 |
| Synth | 2.844 |
| Fsp3 | 0.333 |
| Mce-18 | 87.5 |
| Natural product-likeness | -0.531 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |