| General Information | |
|---|---|
| ZINC ID | ZINC000100813091 |
| Molecular Weight (Da) | 382 |
| SMILES | CC1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12 |
| Molecular Formula | C27N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.495 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.33 |
| Activity (Ki) in nM | 2.042 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 0.91 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.37 |
| Xlogp3 | 4.95 |
| Wlogp | 5.4 |
| Mlogp | 4.6 |
| Silicos-it log p | 6.48 |
| Consensus log p | 5.16 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.0000034 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00428 |
| Ali solubility (mol/l) | 0.0000112 |
| Ali class | Moderately |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000069 |
| Silicos-it solubility (mol/l) | 1.82E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.824 |
| Logd | 4.773 |
| Logp | 5.819 |
| F (20%) | 0.723 |
| F (30%) | 0.021 |
| Mdck | 1.45E-05 |
| Ppb | 0.9762 |
| Vdss | 3.069 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.895 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.388 |
| Cl | 9.982 |
| T12 | 0.007 |
| H-ht | 0.912 |
| Dili | 0.877 |
| Roa | 0.798 |
| Fdamdd | 0.775 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.907 |
| Bcf | 2.154 |
| Igc50 | 4.367 |
| Lc50 | 5.685 |
| Lc50dm | 5.097 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.889 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.784 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.915 |
| Sr-atad5 | 0.067 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.436 |
| Sr-p53 | 0.74 |
| Vol | 426.188 |
| Dense | 0.894 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.559 |
| Synth | 2.38 |
| Fsp3 | 0.259 |
| Mce-18 | 53.647 |
| Natural product-likeness | -0.832 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |