| General Information | |
|---|---|
| ZINC ID | ZINC000095594232 |
| Molecular Weight (Da) | 397 |
| SMILES | O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1cccc2c1OCCO2 |
| Molecular Formula | C21N3O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.511 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 1.306 |
| Activity (Ki) in nM | 5754.399 |
| Polar Surface Area (PSA) | 98.78 |
| 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 | 0.7219128 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.77 |
| Xlogp3 | 2.16 |
| Wlogp | 2.07 |
| Mlogp | 0.72 |
| Silicos-it log p | 2.7 |
| Consensus log p | 2.09 |
| Esol log s | -3.51 |
| Esol solubility (mg/ml) | 0.123 |
| Esol solubility (mol/l) | 0.00031 |
| Esol class | Soluble |
| Ali log s | -3.87 |
| Ali solubility (mg/ml) | 0.054 |
| Ali solubility (mol/l) | 0.000136 |
| Ali class | Soluble |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 0.000627 |
| Silicos-it solubility (mol/l) | 0.00000158 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| 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 | 1 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.166 |
| Logd | 2.172 |
| Logp | 1.976 |
| F (20%) | 0.143 |
| F (30%) | 0.177 |
| Mdck | 2.25E-05 |
| Ppb | 0.8203 |
| Vdss | 0.98 |
| Fu | 0.1063 |
| Cyp1a2-inh | 0.496 |
| Cyp1a2-sub | 0.065 |
| Cyp2c19-inh | 0.48 |
| Cyp2c19-sub | 0.187 |
| Cl | 6.227 |
| T12 | 0.266 |
| H-ht | 0.32 |
| Dili | 0.768 |
| Roa | 0.445 |
| Fdamdd | 0.315 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.071 |
| Bcf | 0.739 |
| Igc50 | 2.677 |
| Lc50 | 3.64 |
| Lc50dm | 4.387 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.796 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.565 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.65 |
| Sr-p53 | 0.844 |
| Vol | 393.396 |
| Dense | 1.01 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.803 |
| Synth | 2.462 |
| Fsp3 | 0.381 |
| Mce-18 | 49.655 |
| Natural product-likeness | -1.17 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |