| General Information | |
|---|---|
| ZINC ID | ZINC000040953341 |
| Molecular Weight (Da) | 344 |
| SMILES | c1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)cc1 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.444 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.754 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 24.5 |
| 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 | 0.80243283 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.64 |
| Xlogp3 | 4.45 |
| Wlogp | 4.15 |
| Mlogp | 3.55 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.99 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 3.76E-03 |
| Esol solubility (mol/l) | 1.09E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 7.14E-03 |
| Ali solubility (mol/l) | 2.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 5.37E-06 |
| Silicos-it solubility (mol/l) | 1.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.432 |
| Logd | 3.789 |
| Logp | 4.658 |
| F (20%) | 0.999 |
| F (30%) | 0.982 |
| Mdck | 1.72E-05 |
| Ppb | 0.9738 |
| Vdss | 3.282 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.41 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.213 |
| Cl | 12.273 |
| T12 | 0.056 |
| H-ht | 0.842 |
| Dili | 0.93 |
| Roa | 0.671 |
| Fdamdd | 0.857 |
| Skinsen | 0.951 |
| Ec | 0.021 |
| Ei | 0.098 |
| Respiratory | 0.982 |
| Bcf | 2.705 |
| Igc50 | 4.881 |
| Lc50 | 5.731 |
| Lc50dm | 5.765 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.09 |
| Nr-ahr | 0.861 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.72 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.832 |
| Sr-p53 | 0.515 |
| Vol | 379.194 |
| Dense | 0.908 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.704 |
| Fsp3 | 2.289 |
| Mce-18 | 0.217 |
| Natural product-likeness | 59.143 |
| Alarm nmr | -1.123 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |