| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000040429594 |
| Molecular Weight (Da) | 365 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c(C2(O)CCOCC2)c(OC)c1 |
| Molecular Formula | C22O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000040429594 |
| Molar Refractivity | 105.836 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 26 |
| LogP | 4.572 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 47.92 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000040429594 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.74512392 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.44 |
| Xlogp3 | 5.56 |
| Wlogp | 4.84 |
| Mlogp | 2.97 |
| Silicos-it log p | 5.81 |
| Consensus log p | 4.73 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 2.41E-03 |
| Esol solubility (mol/l) | 6.61E-06 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 1.72E-04 |
| Ali solubility (mol/l) | 4.71E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 1.52E-04 |
| Silicos-it solubility (mol/l) | 4.18E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.31 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -5.757 |
| Logd | 4.27 |
| Logp | 5.637 |
| F (20%) | 0.853 |
| F (30%) | 0.108 |
| Mdck | 1.72E-05 |
| Ppb | 0.9466 |
| Vdss | 2.68 |
| Fu | 0.0351 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.461 |
| Cyp2c19-sub | 0.906 |
| Cl | 8.286 |
| T12 | 0.209 |
| H-ht | 0.073 |
| Dili | 0.02 |
| Roa | 0.044 |
| Fdamdd | 0.078 |
| Skinsen | 0.532 |
| Ec | 0.009 |
| Ei | 0.173 |
| Respiratory | 0.812 |
| Bcf | 2.653 |
| Igc50 | 4.688 |
| Lc50 | 5.021 |
| Lc50dm | 5.18 |
| Nr-ar | 0.393 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.187 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.21 |
| Nr-er-lbd | 0.14 |
| Nr-ppar-gamma | 0.462 |
| Sr-are | 0.57 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.57 |
| Sr-p53 | 0.137 |
| Vol | 399.207 |
| Dense | 0.912 |
| Flex | 12 |
| Nstereo | 0.75 |
| 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 |
| Synth | 0.63 |
| Fsp3 | 2.702 |
| Mce-18 | 0.727 |
| Natural product-likeness | 36.211 |
| Alarm nmr | 0.445 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |