| General Information | |
|---|---|
| ZINC ID | ZINC000036294934 |
| Molecular Weight (Da) | 376 |
| SMILES | CCCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCO |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.167 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 27 |
| LogP | 6.391 |
| Activity (Ki) in nM | 54.9541 |
| 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 | 0.757 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.67 |
| Xlogp3 | 5.76 |
| Wlogp | 6.02 |
| Mlogp | 5.22 |
| Silicos-it log p | 7.44 |
| Consensus log p | 5.77 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.0000897 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 0.000113 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.26 |
| Silicos-it solubility (mg/ml) | 2.62E-08 |
| Silicos-it solubility (mol/l) | 5.56E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.828 |
| Logd | 2.872 |
| Logp | 2.178 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.47% |
| Vdss | 1.688 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.213 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.344 |
| Cyp2c19-sub | 0.095 |
| Cl | 4.1 |
| T12 | 0.951 |
| H-ht | 0.138 |
| Dili | 0.009 |
| Roa | 0.002 |
| Fdamdd | 0.084 |
| Skinsen | 0.967 |
| Ec | 0.004 |
| Ei | 0.053 |
| Respiratory | 0.899 |
| Bcf | 1.062 |
| Igc50 | 5.073 |
| Lc50 | 2.439 |
| Lc50dm | 4.009 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.177 |
| Nr-er | 0.127 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.723 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.742 |
| Vol | 439.055 |
| Dense | 0.855 |
| Flex | 3.8 |
| 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 | 0.227 |
| Synth | 2.799 |
| Fsp3 | 0.625 |
| Mce-18 | 0 |
| Natural product-likeness | 0.578 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |