| General Information | |
|---|---|
| ZINC ID | ZINC000028822107 |
| Molecular Weight (Da) | 325 |
| SMILES | CNC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C21N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.223 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.667 |
| Activity (Ki) in nM | 141.254 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.99830156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.48 |
| Xlogp3 | 4.66 |
| Wlogp | 4.48 |
| Mlogp | 3.8 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.33 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00556 |
| Esol solubility (mol/l) | 0.0000171 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00123 |
| Ali solubility (mol/l) | 0.00000378 |
| Ali class | Moderately |
| Silicos-it logsw | -7.11 |
| Silicos-it solubility (mg/ml) | 0.0000253 |
| Silicos-it solubility (mol/l) | 7.76E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| 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 | 2.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.271 |
| Logd | 3.869 |
| Logp | 4.911 |
| F (20%) | 0.849 |
| F (30%) | 0.042 |
| Mdck | 1.53E-05 |
| Ppb | 0.9717 |
| Vdss | 0.626 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.695 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.192 |
| Cl | 8.423 |
| T12 | 0.403 |
| H-ht | 0.325 |
| Dili | 0.044 |
| Roa | 0.108 |
| Fdamdd | 0.252 |
| Skinsen | 0.541 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.093 |
| Bcf | 0.91 |
| Igc50 | 4.581 |
| Lc50 | 4.967 |
| Lc50dm | 5.351 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.237 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.46 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.562 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.032 |
| Vol | 364.781 |
| Dense | 0.891 |
| Flex | 0.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.851 |
| Synth | 2.395 |
| Fsp3 | 0.381 |
| Mce-18 | 16 |
| Natural product-likeness | -0.299 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |