| General Information | |
|---|---|
| ZINC ID | ZINC000073196495 |
| Molecular Weight (Da) | 354 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCOC(CO)CO)c1 |
| Molecular Formula | C20O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.67 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 25 |
| LogP | 4.231 |
| Activity (Ki) in nM | 912.011 |
| Polar Surface Area (PSA) | 79.15 |
| 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 | 0.80593407 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.95 |
| Xlogp3 | 3.94 |
| Wlogp | 3.43 |
| Mlogp | 2.09 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.62 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 0.0695 |
| Esol solubility (mol/l) | 0.000196 |
| Esol class | Soluble |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 0.00177 |
| Ali solubility (mol/l) | 0.00000499 |
| Ali class | Moderately |
| Silicos-it logsw | -5.4 |
| Silicos-it solubility (mg/ml) | 0.0014 |
| Silicos-it solubility (mol/l) | 0.00000394 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.672 |
| Logd | 3.434 |
| Logp | 4.054 |
| F (20%) | 0.997 |
| F (30%) | 0.883 |
| Mdck | 3.71E-05 |
| Ppb | 0.9085 |
| Vdss | 1.136 |
| Fu | 0.0896 |
| Cyp1a2-inh | 0.491 |
| Cyp1a2-sub | 0.209 |
| Cyp2c19-inh | 0.346 |
| Cyp2c19-sub | 0.065 |
| Cl | 10.443 |
| T12 | 0.793 |
| H-ht | 0.074 |
| Dili | 0.021 |
| Roa | 0.029 |
| Fdamdd | 0.027 |
| Skinsen | 0.944 |
| Ec | 0.003 |
| Ei | 0.488 |
| Respiratory | 0.016 |
| Bcf | 0.916 |
| Igc50 | 4.776 |
| Lc50 | 4.512 |
| Lc50dm | 3.545 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.461 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.665 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.391 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.814 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.745 |
| Vol | 381.961 |
| Dense | 0.927 |
| Flex | 2.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.421 |
| Synth | 2.413 |
| Fsp3 | 0.7 |
| Mce-18 | 7 |
| Natural product-likeness | 0.724 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |