| General Information | |
|---|---|
| ZINC ID | ZINC000026380247 |
| Molecular Weight (Da) | 356 |
| SMILES | Cc1c(CN2CCOCC2)c2ccccc2n1-c1cccc2ccccc12 |
| Molecular Formula | C24N2O1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.667 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.631 |
| Activity (Ki) in nM | 7762.471 |
| Polar Surface Area (PSA) | 17.4 |
| 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 | 0.91495925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.78 |
| Xlogp3 | 4.77 |
| Wlogp | 4.39 |
| Mlogp | 3.65 |
| Silicos-it log p | 4.82 |
| Consensus log p | 4.28 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 0.00149 |
| Esol solubility (mol/l) | 0.00000419 |
| Esol class | Moderately |
| Ali log s | -4.87 |
| Ali solubility (mg/ml) | 0.00485 |
| Ali solubility (mol/l) | 0.0000136 |
| Ali class | Moderately |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.00000929 |
| Silicos-it solubility (mol/l) | 2.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.163 |
| Logd | 4.219 |
| Logp | 5.027 |
| F (20%) | 0.037 |
| F (30%) | 0.016 |
| Mdck | 2.11E-05 |
| Ppb | 0.9703 |
| Vdss | 1.381 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.828 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.693 |
| Cl | 8.875 |
| T12 | 0.067 |
| H-ht | 0.735 |
| Dili | 0.814 |
| Roa | 0.67 |
| Fdamdd | 0.703 |
| Skinsen | 0.796 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.885 |
| Bcf | 2.538 |
| Igc50 | 4.567 |
| Lc50 | 5.511 |
| Lc50dm | 5.866 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.629 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.573 |
| Nr-er-lbd | 0.285 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.335 |
| Sr-p53 | 0.55 |
| Vol | 387.933 |
| Dense | 0.918 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.518 |
| Synth | 2.146 |
| Fsp3 | 0.25 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.067 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |