| General Information | |
|---|---|
| ZINC ID | ZINC000013813996 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2 |
| Molecular Formula | C26O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.466 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.205 |
| Activity (Ki) in nM | 275.423 |
| Polar Surface Area (PSA) | 35.53 |
| 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 | 0.95661926 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.82 |
| Xlogp3 | 7.91 |
| Wlogp | 6.91 |
| Mlogp | 5.13 |
| Silicos-it log p | 7.41 |
| Consensus log p | 6.44 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.0000354 |
| Esol solubility (mol/l) | 8.96E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.51 |
| Ali solubility (mg/ml) | 0.00000123 |
| Ali solubility (mol/l) | 3.12E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.93 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 1.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.063 |
| Logd | 5.344 |
| Logp | 7.979 |
| F (20%) | 0.99 |
| F (30%) | 0.978 |
| Mdck | 8.74E-06 |
| Ppb | 1.0098 |
| Vdss | 2.583 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.735 |
| Cyp2c19-inh | 0.53 |
| Cyp2c19-sub | 0.084 |
| Cl | 4.504 |
| T12 | 0.023 |
| H-ht | 0.189 |
| Dili | 0.857 |
| Roa | 0.08 |
| Fdamdd | 0.23 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.272 |
| Bcf | 2.743 |
| Igc50 | 5.477 |
| Lc50 | 6.106 |
| Lc50dm | 6.366 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.097 |
| Nr-aromatase | 0.791 |
| Nr-er | 0.525 |
| Nr-er-lbd | 0.928 |
| Nr-ppar-gamma | 0.067 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.114 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.233 |
| Vol | 440.498 |
| Dense | 0.895 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.374 |
| Synth | 2.552 |
| Fsp3 | 0.5 |
| Mce-18 | 45.128 |
| Natural product-likeness | 0.5 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |