| General Information | |
|---|---|
| ZINC ID | ZINC000014975759 |
| Molecular Weight (Da) | 354 |
| SMILES | Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.105 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.421 |
| Activity (Ki) in nM | 28.1838 |
| 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 | 0.937 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.97 |
| Xlogp3 | 4.7 |
| Wlogp | 5.24 |
| Mlogp | 3.51 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.57 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.00366 |
| Esol solubility (mol/l) | 0.0000104 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00291 |
| Ali solubility (mol/l) | 0.00000824 |
| Ali class | Moderately |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 0.000234 |
| Silicos-it solubility (mol/l) | 0.00000066 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.62 |
| Logd | 4.287 |
| Logp | 5.501 |
| F (20%) | 0.078 |
| F (30%) | 0.254 |
| Mdck | - |
| Ppb | 95.27% |
| Vdss | 0.881 |
| Fu | 4.63% |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.383 |
| Cyp2c19-inh | 0.78 |
| Cyp2c19-sub | 0.587 |
| Cl | 5.482 |
| T12 | 0.028 |
| H-ht | 0.352 |
| Dili | 0.356 |
| Roa | 0.252 |
| Fdamdd | 0.927 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.091 |
| Respiratory | 0.94 |
| Bcf | 2.575 |
| Igc50 | 4.923 |
| Lc50 | 6.038 |
| Lc50dm | 6.56 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.166 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.364 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.104 |
| Sr-mmp | 0.504 |
| Sr-p53 | 0.015 |
| Vol | 387.533 |
| Dense | 0.912 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.704 |
| Synth | 2.724 |
| Fsp3 | 0.609 |
| Mce-18 | 63.243 |
| Natural product-likeness | -0.544 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |