| General Information | |
|---|---|
| ZINC ID | ZINC000026381830 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12 |
| Molecular Formula | C26N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.486 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.824 |
| Activity (Ki) in nM | 8.511 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.92 |
| Xlogp3 | 5.11 |
| Wlogp | 4.29 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.48 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000855 |
| Esol solubility (mol/l) | 0.00000214 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00105 |
| Ali solubility (mol/l) | 0.00000264 |
| Ali class | Moderately |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000496 |
| Silicos-it solubility (mol/l) | 1.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.866 |
| Logd | 3.88 |
| Logp | 5.037 |
| F (20%) | 0.048 |
| F (30%) | 0.09 |
| Mdck | 2.42E-05 |
| Ppb | 0.969 |
| Vdss | 1.38 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.563 |
| Cyp1a2-sub | 0.93 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.669 |
| Cl | 4.527 |
| T12 | 0.033 |
| H-ht | 0.838 |
| Dili | 0.476 |
| Roa | 0.88 |
| Fdamdd | 0.763 |
| Skinsen | 0.254 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.61 |
| Bcf | 1.988 |
| Igc50 | 4.466 |
| Lc50 | 5.654 |
| Lc50dm | 5.49 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.678 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.528 |
| Nr-er-lbd | 0.311 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.239 |
| Sr-p53 | 0.315 |
| Vol | 428.679 |
| Dense | 0.929 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.501 |
| Synth | 2.253 |
| Fsp3 | 0.269 |
| Mce-18 | 56.061 |
| Natural product-likeness | -0.98 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |