| General Information | |
|---|---|
| ZINC ID | ZINC000014975857 |
| Molecular Weight (Da) | 364 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.802 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 3.814 |
| Activity (Ki) in nM | 3311.31 |
| Polar Surface Area (PSA) | 55.02 |
| 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 | 0.906 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.68 |
| Xlogp3 | 4.05 |
| Wlogp | 4.8 |
| Mlogp | 2.58 |
| Silicos-it log p | 4.94 |
| Consensus log p | 4.01 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.00847 |
| Esol solubility (mol/l) | 0.0000232 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 0.00449 |
| Ali solubility (mol/l) | 0.0000123 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000491 |
| Silicos-it solubility (mol/l) | 0.00000135 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| 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 | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.729 |
| Logd | 3.768 |
| Logp | 4.834 |
| F (20%) | 0.006 |
| F (30%) | 0.036 |
| Mdck | - |
| Ppb | 92.70% |
| Vdss | 0.871 |
| Fu | 4.08% |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.198 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.282 |
| Cl | 7.13 |
| T12 | 0.035 |
| H-ht | 0.785 |
| Dili | 0.409 |
| Roa | 0.745 |
| Fdamdd | 0.928 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.924 |
| Bcf | 2.233 |
| Igc50 | 4.801 |
| Lc50 | 5.929 |
| Lc50dm | 6.636 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.136 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.441 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.507 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.593 |
| Sr-p53 | 0.311 |
| Vol | 393.257 |
| Dense | 0.926 |
| Flex | 0.19 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.732 |
| Synth | 2.851 |
| Fsp3 | 0.565 |
| Mce-18 | 63.556 |
| Natural product-likeness | -0.802 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |