| General Information | |
|---|---|
| ZINC ID | ZINC000014975809 |
| Molecular Weight (Da) | 371 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C |
| Molecular Formula | C22N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.452 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.4 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 71.69 |
| 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 | 0.82500791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.95 |
| Xlogp3 | 3.63 |
| Wlogp | 4.34 |
| Mlogp | 2.15 |
| Silicos-it log p | 3.94 |
| Consensus log p | 3.4 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0144 |
| Esol solubility (mol/l) | 0.0000387 |
| Esol class | Moderately |
| Ali log s | -4.82 |
| Ali solubility (mg/ml) | 0.00558 |
| Ali solubility (mol/l) | 0.000015 |
| Ali class | Moderately |
| Silicos-it logsw | -4.63 |
| Silicos-it solubility (mg/ml) | 0.00871 |
| Silicos-it solubility (mol/l) | 0.0000234 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.362 |
| Logd | 3.46 |
| Logp | 4.116 |
| F (20%) | 0.922 |
| F (30%) | 0.096 |
| Mdck | 1.98E-05 |
| Ppb | 0.9229 |
| Vdss | 0.79 |
| Fu | 0.0774 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.153 |
| Cl | 9.514 |
| T12 | 0.176 |
| H-ht | 0.254 |
| Dili | 0.355 |
| Roa | 0.212 |
| Fdamdd | 0.947 |
| Skinsen | 0.874 |
| Ec | 0.003 |
| Ei | 0.623 |
| Respiratory | 0.92 |
| Bcf | 1.436 |
| Igc50 | 5.101 |
| Lc50 | 5.586 |
| Lc50dm | 6.4 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.653 |
| Nr-er-lbd | 0.895 |
| Nr-ppar-gamma | 0.127 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.726 |
| Vol | 387.818 |
| Dense | 0.957 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 5 |
| Qed | 0.619 |
| Synth | 2.948 |
| Fsp3 | 0.591 |
| Mce-18 | 66.343 |
| Natural product-likeness | 0.05 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |