| General Information | |
|---|---|
| ZINC ID | ZINC000027738206 |
| Molecular Weight (Da) | 346 |
| SMILES | CC/C=C/C/C=CC/C=CC/C=CC/C=C/CCCC(=O)NCCO |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.082 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 25 |
| LogP | 5.034 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.6887297 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.86 |
| Xlogp3 | 4.81 |
| Wlogp | 5.02 |
| Mlogp | 3.78 |
| Silicos-it log p | 4.19 |
| Consensus log p | 4.01 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 0.00277 |
| Esol solubility (mol/l) | 0.00000764 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.00333 |
| Ali solubility (mol/l) | 0.00000918 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000301 |
| Silicos-it solubility (mol/l) | 0.00000083 |
| 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 | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.301 |
| Logd | 2.378 |
| Logp | 1.652 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 0.553 |
| Fu | 0.70% |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.161 |
| Cyp2c19-inh | 0.277 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.994 |
| T12 | 0.938 |
| H-ht | 0.601 |
| Dili | 0.005 |
| Roa | 0.001 |
| Fdamdd | 0.67 |
| Skinsen | 0.965 |
| Ec | 0.004 |
| Ei | 0.051 |
| Respiratory | 0.929 |
| Bcf | 1.369 |
| Igc50 | 4.875 |
| Lc50 | 3.487 |
| Lc50dm | 4.802 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.086 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.885 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.877 |
| Sr-mmp | 0.421 |
| Sr-p53 | 0.885 |
| Vol | 401.827 |
| Dense | 0.859 |
| Flex | 2.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.323 |
| Synth | 3.045 |
| Fsp3 | 0.5 |
| Mce-18 | 0 |
| Natural product-likeness | 0.633 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |