| General Information | |
|---|---|
| ZINC ID | ZINC000095579617 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCCC1 |
| Molecular Formula | C28O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.854 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 7.719 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 0.97904217 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.92 |
| Xlogp3 | 8.49 |
| Wlogp | 6.79 |
| Mlogp | 4.76 |
| Silicos-it log p | 7.81 |
| Consensus log p | 6.56 |
| Esol log s | -7.73 |
| Esol solubility (mg/ml) | 0.00000819 |
| Esol solubility (mol/l) | 1.88E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.38 |
| Ali solubility (mg/ml) | 0.00000018 |
| Ali solubility (mol/l) | 4.14E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.94 |
| Silicos-it solubility (mg/ml) | 5.04E-08 |
| Silicos-it solubility (mol/l) | 1.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.231 |
| Logd | 5.125 |
| Logp | 7.485 |
| F (20%) | 0.589 |
| F (30%) | 0.94 |
| Mdck | - |
| Ppb | 98.65% |
| Vdss | 0.951 |
| Fu | 1.33% |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.694 |
| Cl | 5.214 |
| T12 | 0.081 |
| H-ht | 0.368 |
| Dili | 0.89 |
| Roa | 0.667 |
| Fdamdd | 0.884 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.173 |
| Respiratory | 0.901 |
| Bcf | 2.139 |
| Igc50 | 5.336 |
| Lc50 | 6.01 |
| Lc50dm | 6.308 |
| Nr-ar | 0.637 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.409 |
| Nr-aromatase | 0.54 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.267 |
| Nr-ppar-gamma | 0.412 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.093 |
| Sr-mmp | 0.765 |
| Sr-p53 | 0.501 |
| Vol | 472.687 |
| Dense | 0.919 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.366 |
| Synth | 2.682 |
| Fsp3 | 0.464 |
| Mce-18 | 52.732 |
| Natural product-likeness | 0.533 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |