| General Information | |
|---|---|
| ZINC ID | ZINC000027622119 |
| Molecular Weight (Da) | 378 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCC[C@@H](O)NC(C)(C)CO |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.138 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 27 |
| LogP | 6.078 |
| Activity (Ki) in nM | 3715.352 |
| Polar Surface Area (PSA) | 52.49 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.76439887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.11 |
| Xlogp3 | 4.95 |
| Wlogp | 5.81 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.46 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000267 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.0016 |
| Ali solubility (mol/l) | 0.00000388 |
| Ali class | Moderately |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.00000208 |
| Silicos-it solubility (mol/l) | 5.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.925 |
| Logd | 2.652 |
| Logp | 1.817 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00019489 |
| Ppb | 0.9741 |
| Vdss | 1.708 |
| Fu | 0.0187 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.165 |
| Cyp2c19-sub | 0.403 |
| Cl | 3.949 |
| T12 | 0.918 |
| H-ht | 0.66 |
| Dili | 0.002 |
| Roa | 0.001 |
| Fdamdd | 0.463 |
| Skinsen | 0.957 |
| Ec | 0.004 |
| Ei | 0.013 |
| Respiratory | 0.901 |
| Bcf | 1.368 |
| Igc50 | 4.937 |
| Lc50 | 3.063 |
| Lc50dm | 3.216 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.054 |
| Nr-er | 0.063 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.32 |
| Sr-are | 0.644 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.927 |
| Sr-mmp | 0.542 |
| Sr-p53 | 0.011 |
| Vol | 441.691 |
| Dense | 0.854 |
| Flex | 4.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.17 |
| Synth | 3.725 |
| Fsp3 | 0.667 |
| Mce-18 | 4 |
| Natural product-likeness | 0.878 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |