| General Information | |
|---|---|
| ZINC ID | ZINC000045260225 |
| Molecular Weight (Da) | 351 |
| SMILES | O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.041 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.474 |
| Activity (Ki) in nM | 2.57 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.86 |
| Xlogp3 | 4.91 |
| Wlogp | 5.22 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.48 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00276 |
| Esol solubility (mol/l) | 0.00000786 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 0.00175 |
| Ali solubility (mol/l) | 0.00000499 |
| Ali class | Moderately |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 0.000796 |
| Silicos-it solubility (mol/l) | 0.00000226 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.746 |
| Logd | 4.164 |
| Logp | 5.518 |
| F (20%) | 0.127 |
| F (30%) | 0.073 |
| Mdck | 2.27E-05 |
| Ppb | 0.9633 |
| Vdss | 1.222 |
| Fu | 0.0269 |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.304 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.086 |
| Cl | 4.688 |
| T12 | 0.016 |
| H-ht | 0.482 |
| Dili | 0.047 |
| Roa | 0.267 |
| Fdamdd | 0.93 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.055 |
| Respiratory | 0.737 |
| Bcf | 2.562 |
| Igc50 | 5.011 |
| Lc50 | 5.349 |
| Lc50dm | 5.788 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.683 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.24 |
| Vol | 378.977 |
| Dense | 0.927 |
| Flex | 0.154 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.707 |
| Synth | 3.563 |
| Fsp3 | 0.609 |
| Mce-18 | 117.568 |
| Natural product-likeness | -0.338 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |