| General Information | |
|---|---|
| ZINC ID | ZINC000049878492 |
| Molecular Weight (Da) | 452 |
| SMILES | CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 |
| Molecular Formula | C26N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.112 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 32 |
| LogP | 6.51 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | 0.727 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 5.09 |
| Xlogp3 | 6.73 |
| Wlogp | 5.74 |
| Mlogp | 3.14 |
| Silicos-it log p | 6.82 |
| Consensus log p | 5.5 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00122 |
| Esol solubility (mol/l) | 0.00000271 |
| Esol class | Moderately |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000187 |
| Ali solubility (mol/l) | 4.14E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.28 |
| Silicos-it solubility (mg/ml) | 0.0000024 |
| Silicos-it solubility (mol/l) | 5.31E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.102 |
| Logd | 4.167 |
| Logp | 6.415 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 2.65E-05 |
| Ppb | 0.9756 |
| Vdss | 0.79 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.553 |
| Cyp2c19-sub | 0.062 |
| Cl | 9.963 |
| T12 | 0.592 |
| H-ht | 0.075 |
| Dili | 0.029 |
| Roa | 0.016 |
| Fdamdd | 0.049 |
| Skinsen | 0.957 |
| Ec | 0.003 |
| Ei | 0.106 |
| Respiratory | 0.063 |
| Bcf | 1.096 |
| Igc50 | 5.39 |
| Lc50 | 4.106 |
| Lc50dm | 4.873 |
| Nr-ar | 0.127 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.442 |
| Nr-er | 0.714 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.438 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.421 |
| Sr-hse | 0.799 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.868 |
| Vol | 494.098 |
| Dense | 0.913 |
| Flex | 3.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.207 |
| Synth | 2.317 |
| Fsp3 | 0.731 |
| Mce-18 | 7 |
| Natural product-likeness | 0.008 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |