| General Information | |
|---|---|
| ZINC ID | ZINC000095555329 |
| Molecular Weight (Da) | 402 |
| SMILES | O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OC[C@@H]2c1ccccc1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.173 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.054 |
| Activity (Ki) in nM | 0.813 |
| 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 | 1.11507225 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.31 |
| Xlogp3 | 4.81 |
| Wlogp | 4.44 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.91 |
| Esol log s | -5.5 |
| Esol solubility (mg/ml) | 0.00128 |
| Esol solubility (mol/l) | 0.00000319 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000624 |
| Ali solubility (mol/l) | 0.00000155 |
| Ali class | Moderately |
| Silicos-it logsw | -7 |
| Silicos-it solubility (mg/ml) | 0.0000406 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.553 |
| Logd | 3.557 |
| Logp | 4.879 |
| F (20%) | 0.779 |
| F (30%) | 0.973 |
| Mdck | 2.00E-05 |
| Ppb | 0.9728 |
| Vdss | 2.438 |
| Fu | 0.0152 |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.253 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.146 |
| Cl | 2.345 |
| T12 | 0.035 |
| H-ht | 0.817 |
| Dili | 0.931 |
| Roa | 0.508 |
| Fdamdd | 0.957 |
| Skinsen | 0.364 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.584 |
| Bcf | 1.177 |
| Igc50 | 5.038 |
| Lc50 | 5.96 |
| Lc50dm | 5.402 |
| Nr-ar | 0.088 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.81 |
| Sr-are | 0.621 |
| Sr-atad5 | 0.492 |
| Sr-hse | 0.543 |
| Sr-mmp | 0.707 |
| Sr-p53 | 0.812 |
| Vol | 422.81 |
| Dense | 0.951 |
| Flex | 0.133 |
| 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 | 0.659 |
| Synth | 2.857 |
| Fsp3 | 0.36 |
| Mce-18 | 88.235 |
| Natural product-likeness | -0.514 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |