| General Information | |
|---|---|
| ZINC ID | ZINC000013761107 |
| Molecular Weight (Da) | 360 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@H](C)CC |
| Molecular Formula | C24N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.363 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 26 |
| LogP | 7.268 |
| Activity (Ki) in nM | 74.131 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 4 |
| Xlogp3 | 6.97 |
| Wlogp | 7.05 |
| Mlogp | 4.87 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.92 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000261 |
| Esol solubility (mol/l) | 5.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 0.0000265 |
| Ali solubility (mol/l) | 5.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.87E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.867 |
| Logd | 4.037 |
| Logp | 3.458 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.01% |
| Vdss | 2.416 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.603 |
| Cyp2c19-sub | 0.371 |
| Cl | 3.767 |
| T12 | 0.923 |
| H-ht | 0.368 |
| Dili | 0.025 |
| Roa | 0.003 |
| Fdamdd | 0.242 |
| Skinsen | 0.958 |
| Ec | 0.004 |
| Ei | 0.02 |
| Respiratory | 0.874 |
| Bcf | 1.469 |
| Igc50 | 5.068 |
| Lc50 | 2.78 |
| Lc50dm | 4.211 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.047 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.716 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.929 |
| Sr-mmp | 0.433 |
| Sr-p53 | 0.014 |
| Vol | 430.265 |
| Dense | 0.835 |
| Flex | 3.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.232 |
| Synth | 3.22 |
| Fsp3 | 0.625 |
| Mce-18 | 2 |
| Natural product-likeness | 0.301 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |