| General Information | |
|---|---|
| ZINC ID | ZINC000040949822 |
| Molecular Weight (Da) | 406 |
| SMILES | CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.227 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 29 |
| LogP | 6.171 |
| Activity (Ki) in nM | 120.226 |
| 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 | 1.03418541 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.82 |
| Xlogp3 | 6.34 |
| Wlogp | 5.68 |
| Mlogp | 3.15 |
| Silicos-it log p | 6.2 |
| Consensus log p | 5.24 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 0.00197 |
| Esol solubility (mol/l) | 0.00000485 |
| Esol class | Moderately |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.0000113 |
| Ali solubility (mol/l) | 2.79E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000138 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.27 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.734 |
| Logd | 4.328 |
| Logp | 6.164 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 2.68E-05 |
| Ppb | 0.9832 |
| Vdss | 0.798 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.447 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.121 |
| Cl | 9.616 |
| T12 | 0.366 |
| H-ht | 0.191 |
| Dili | 0.061 |
| Roa | 0.177 |
| Fdamdd | 0.3 |
| Skinsen | 0.947 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.159 |
| Bcf | 0.93 |
| Igc50 | 5.143 |
| Lc50 | 4.576 |
| Lc50dm | 5.227 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.377 |
| Nr-er | 0.83 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.73 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.393 |
| Sr-hse | 0.694 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.565 |
| Vol | 442.159 |
| Dense | 0.917 |
| Flex | 1.8 |
| 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 | 0.324 |
| Synth | 2.221 |
| Fsp3 | 0.708 |
| Mce-18 | 23.61 |
| Natural product-likeness | -0.27 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |