| General Information | |
|---|---|
| ZINC ID | ZINC000066075803 |
| Molecular Weight (Da) | 448 |
| SMILES | CN(Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1)[C@@H](CO)C(N)=O |
| Molecular Formula | C21Cl1N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.295 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 1.17 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 119.64 |
| 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 | 0.53686469 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.02 |
| Xlogp3 | 1.21 |
| Wlogp | 1.9 |
| Mlogp | 0.4 |
| Silicos-it log p | 2.04 |
| Consensus log p | 1.71 |
| Esol log s | -3.19 |
| Esol solubility (mg/ml) | 0.292 |
| Esol solubility (mol/l) | 0.000652 |
| Esol class | Soluble |
| Ali log s | -3.32 |
| Ali solubility (mg/ml) | 0.215 |
| Ali solubility (mol/l) | 0.000479 |
| Ali class | Soluble |
| Silicos-it logsw | -4.84 |
| Silicos-it solubility (mg/ml) | 0.00652 |
| Silicos-it solubility (mol/l) | 0.0000146 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.17 |
| 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 | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.904 |
| Logd | 2.194 |
| Logp | 0.981 |
| F (20%) | 0.006 |
| F (30%) | 0.047 |
| Mdck | - |
| Ppb | 84.72% |
| Vdss | 1.438 |
| Fu | 13.41% |
| Cyp1a2-inh | 0.389 |
| Cyp1a2-sub | 0.416 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.156 |
| Cl | 11.117 |
| T12 | 0.203 |
| H-ht | 0.944 |
| Dili | 0.964 |
| Roa | 0.315 |
| Fdamdd | 0.751 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.906 |
| Bcf | 0.83 |
| Igc50 | 2.352 |
| Lc50 | 2.966 |
| Lc50dm | 3.647 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.002 |
| Nr-er | 0.11 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.402 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.043 |
| Sr-p53 | 0.014 |
| Vol | 424.447 |
| Dense | 1.054 |
| Flex | 0.364 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.542 |
| Synth | 3.433 |
| Fsp3 | 0.476 |
| Mce-18 | 76.419 |
| Natural product-likeness | -1.297 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |