| General Information | |
|---|---|
| ZINC ID | ZINC000001530625 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C21O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.445 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.084 |
| Activity (Ki) in nM | 1.514 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.952 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.15 |
| Xlogp3 | 6.97 |
| Wlogp | 5.74 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.41 |
| Consensus log p | 5.33 |
| Esol log s | -6.11 |
| Esol solubility (mg/ml) | 0.000244 |
| Esol solubility (mol/l) | 0.00000077 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000124 |
| Ali solubility (mol/l) | 3.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.93 |
| Silicos-it solubility (mg/ml) | 0.000369 |
| Silicos-it solubility (mol/l) | 0.00000117 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.692 |
| Logd | 5.323 |
| Logp | 7.504 |
| F (20%) | 0.998 |
| F (30%) | 0.994 |
| Mdck | 1.59E-05 |
| Ppb | 1.0009 |
| Vdss | 7.605 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.333 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.879 |
| Cl | 3.12 |
| T12 | 0.125 |
| H-ht | 0.919 |
| Dili | 0.194 |
| Roa | 0.188 |
| Fdamdd | 0.948 |
| Skinsen | 0.074 |
| Ec | 0.004 |
| Ei | 0.061 |
| Respiratory | 0.864 |
| Bcf | 3.078 |
| Igc50 | 5.1 |
| Lc50 | 7.177 |
| Lc50dm | 6.924 |
| Nr-ar | 0.074 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.692 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.368 |
| Nr-ppar-gamma | 0.821 |
| Sr-are | 0.686 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.194 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.508 |
| Vol | 353.137 |
| Dense | 0.89 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.567 |
| Synth | 3.439 |
| Fsp3 | 0.619 |
| Mce-18 | 62.588 |
| Natural product-likeness | 2.306 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |