| General Information | |
|---|---|
| ZINC ID | ZINC000027519213 |
| Molecular Weight (Da) | 412 |
| SMILES | CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)NCCc1ccc(O)c(O)c1 |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.226 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 30 |
| LogP | 6.475 |
| Activity (Ki) in nM | 2454.71 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.821 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.23 |
| Xlogp3 | 7.96 |
| Wlogp | 6.12 |
| Mlogp | 5.5 |
| Silicos-it log p | 5.96 |
| Consensus log p | 6.17 |
| Esol log s | -8.06 |
| Esol solubility (mg/ml) | 0.00000432 |
| Esol solubility (mol/l) | 8.70E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.07 |
| Ali solubility (mg/ml) | 0.00000042 |
| Ali solubility (mol/l) | 8.46E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.11 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 7.85E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 5.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.645 |
| Logd | 2.858 |
| Logp | 2.021 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.20% |
| Vdss | 0.89 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.331 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.762 |
| Cyp2c19-sub | 0.072 |
| Cl | 3.972 |
| T12 | 0.967 |
| H-ht | 0.168 |
| Dili | 0.011 |
| Roa | 0.003 |
| Fdamdd | 0.763 |
| Skinsen | 0.969 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.686 |
| Bcf | 0.96 |
| Igc50 | 5.16 |
| Lc50 | 2.733 |
| Lc50dm | 4.872 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.399 |
| Nr-er | 0.557 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.683 |
| Sr-atad5 | 0.163 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.631 |
| Sr-p53 | 0.726 |
| Vol | 465.971 |
| Dense | 0.883 |
| Flex | 1.455 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.185 |
| Synth | 2.859 |
| Fsp3 | 0.423 |
| Mce-18 | 7 |
| Natural product-likeness | 0.777 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |