| General Information | |
|---|---|
| ZINC ID | ZINC000004102443 |
| Molecular Weight (Da) | 440 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(O)c(O)c1 |
| Molecular Formula | C28N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.428 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 7.388 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.84489488 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.16 |
| Xlogp3 | 4.27 |
| Wlogp | 6.9 |
| Mlogp | 2.89 |
| Silicos-it log p | 5.09 |
| Consensus log p | 3.77 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.00000973 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000632 |
| Ali solubility (mol/l) | 0.00000156 |
| Ali class | Moderately |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000443 |
| Silicos-it solubility (mol/l) | 0.00000109 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.428 |
| Logd | 3.27 |
| Logp | 2.753 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 7.17E-05 |
| Ppb | 1.0049 |
| Vdss | 1.334 |
| Fu | 0.0073 |
| Cyp1a2-inh | 0.314 |
| Cyp1a2-sub | 0.909 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.745 |
| T12 | 0.963 |
| H-ht | 0.169 |
| Dili | 0.011 |
| Roa | 0.003 |
| Fdamdd | 0.787 |
| Skinsen | 0.974 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.679 |
| Bcf | 0.94 |
| Igc50 | 5.386 |
| Lc50 | 2.356 |
| Lc50dm | 4.939 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.147 |
| Nr-aromatase | 0.742 |
| Nr-er | 0.585 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.222 |
| Sr-hse | 0.951 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.814 |
| Vol | 500.563 |
| Dense | 0.878 |
| Flex | 1.636 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.14 |
| Synth | 2.847 |
| Fsp3 | 0.464 |
| Mce-18 | 7 |
| Natural product-likeness | 0.64 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |