| General Information | |
|---|---|
| ZINC ID | ZINC000014975876 |
| Molecular Weight (Da) | 369 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(CN)ccc23)C1(C)C |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.538 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.041 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 57.25 |
| 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 | 0.83825081 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.41 |
| Xlogp3 | 3.19 |
| Wlogp | 4.24 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.58 |
| Consensus log p | 3.62 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 3.28E-02 |
| Esol solubility (mol/l) | 8.89E-05 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 3.18E-02 |
| Ali solubility (mol/l) | 8.64E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 5.48E-04 |
| Silicos-it solubility (mol/l) | 1.49E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.697 |
| Logd | 3.184 |
| Logp | 4.133 |
| F (20%) | 0.012 |
| F (30%) | 0.037 |
| Mdck | 1.22E-05 |
| Ppb | 0.5884 |
| Vdss | 2.007 |
| Fu | 0.3953 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.267 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.496 |
| Cl | 6.813 |
| T12 | 0.055 |
| H-ht | 0.506 |
| Dili | 0.189 |
| Roa | 0.398 |
| Fdamdd | 0.933 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.932 |
| Bcf | 2.16 |
| Igc50 | 4.863 |
| Lc50 | 5.899 |
| Lc50dm | 6.866 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.247 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.52 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.33 |
| Sr-mmp | 0.362 |
| Sr-p53 | 0.036 |
| Vol | 398.53 |
| Dense | 0.924 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.796 |
| Fsp3 | 2.824 |
| Mce-18 | 0.609 |
| Natural product-likeness | 63.243 |
| Alarm nmr | -0.373 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |