| General Information | |
|---|---|
| ZINC ID | ZINC000040950479 |
| Molecular Weight (Da) | 422 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C25N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.84 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 30 |
| LogP | 6.142 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.768 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.61 |
| Xlogp3 | 6.64 |
| Wlogp | 5.47 |
| Mlogp | 3.48 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.34 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.00000253 |
| Esol class | Moderately |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000338 |
| Ali solubility (mol/l) | 8.01E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.77 |
| Silicos-it solubility (mg/ml) | 0.00000719 |
| Silicos-it solubility (mol/l) | 1.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.667 |
| Logd | 4.39 |
| Logp | 6.313 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 96.89% |
| Vdss | 0.73 |
| Fu | 2.89% |
| Cyp1a2-inh | 0.26 |
| Cyp1a2-sub | 0.469 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.114 |
| Cl | 9.047 |
| T12 | 0.474 |
| H-ht | 0.123 |
| Dili | 0.023 |
| Roa | 0.026 |
| Fdamdd | 0.072 |
| Skinsen | 0.949 |
| Ec | 0.004 |
| Ei | 0.151 |
| Respiratory | 0.086 |
| Bcf | 0.921 |
| Igc50 | 5.229 |
| Lc50 | 4.641 |
| Lc50dm | 4.964 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.175 |
| Nr-aromatase | 0.667 |
| Nr-er | 0.641 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.194 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.716 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.529 |
| Vol | 468.011 |
| Dense | 0.9 |
| Flex | 2.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.292 |
| Synth | 2.455 |
| Fsp3 | 0.72 |
| Mce-18 | 10 |
| Natural product-likeness | 0.091 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |