| General Information | |
|---|---|
| ZINC ID | ZINC000049878024 |
| Molecular Weight (Da) | 448 |
| SMILES | CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C27N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.03 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 32 |
| LogP | 7.539 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 67.79 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.010257 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.35 |
| Xlogp3 | 7.97 |
| Wlogp | 6.85 |
| Mlogp | 3.77 |
| Silicos-it log p | 7.47 |
| Consensus log p | 6.28 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.000183 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -9.25 |
| Ali solubility (mg/ml) | 0.00000025 |
| Ali solubility (mol/l) | 5.69E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.64 |
| Silicos-it solubility (mg/ml) | 0.00000102 |
| Silicos-it solubility (mol/l) | 2.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.754 |
| Logd | 4.57 |
| Logp | 7.476 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 2.20E-05 |
| Ppb | 0.9871 |
| Vdss | 1.179 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.195 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.07 |
| Cl | 8.08 |
| T12 | 0.234 |
| H-ht | 0.184 |
| Dili | 0.091 |
| Roa | 0.106 |
| Fdamdd | 0.216 |
| Skinsen | 0.955 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.299 |
| Bcf | 1.115 |
| Igc50 | 5.464 |
| Lc50 | 4.124 |
| Lc50dm | 5.407 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.365 |
| Nr-er | 0.768 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.771 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.217 |
| Sr-hse | 0.753 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.362 |
| Vol | 494.047 |
| Dense | 0.905 |
| Flex | 2.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.213 |
| Synth | 2.29 |
| Fsp3 | 0.741 |
| Mce-18 | 23.404 |
| Natural product-likeness | -0.199 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |