| General Information | |
|---|---|
| ZINC ID | ZINC000040897183 |
| Molecular Weight (Da) | 304 |
| SMILES | O=C1C2=Cc3ccccc3O[C@H]2CC/C1=Cc1ccccc1O |
| Molecular Formula | C20O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.951 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 23 |
| LogP | 3.97 |
| Activity (Ki) in nM | 4897.79 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.11599469 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.15 |
| Ilogp | 2.93 |
| Xlogp3 | 3.91 |
| Wlogp | 3.77 |
| Mlogp | 2.89 |
| Silicos-it log p | 4.03 |
| Consensus log p | 3.51 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0094 |
| Esol solubility (mol/l) | 0.0000309 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 0.0079 |
| Ali solubility (mol/l) | 0.000026 |
| Ali class | Moderately |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 0.00109 |
| Silicos-it solubility (mol/l) | 0.00000359 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.095 |
| Logd | 3.674 |
| Logp | 4.244 |
| F (20%) | 0.359 |
| F (30%) | 0.03 |
| Mdck | - |
| Ppb | 99.62% |
| Vdss | 0.554 |
| Fu | 0.49% |
| Cyp1a2-inh | 0.95 |
| Cyp1a2-sub | 0.902 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.156 |
| Cl | 5.965 |
| T12 | 0.24 |
| H-ht | 0.627 |
| Dili | 0.562 |
| Roa | 0.617 |
| Fdamdd | 0.845 |
| Skinsen | 0.941 |
| Ec | 0.006 |
| Ei | 0.785 |
| Respiratory | 0.941 |
| Bcf | 1.16 |
| Igc50 | 5.036 |
| Lc50 | 6.495 |
| Lc50dm | 5.348 |
| Nr-ar | 0.534 |
| Nr-ar-lbd | 0.879 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.853 |
| Nr-er | 0.952 |
| Nr-er-lbd | 0.895 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.98 |
| Sr-atad5 | 0.864 |
| Sr-hse | 0.813 |
| Sr-mmp | 0.983 |
| Sr-p53 | 0.957 |
| Vol | 322.893 |
| Dense | 0.942 |
| Flex | 0.042 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.811 |
| Synth | 3.144 |
| Fsp3 | 0.15 |
| Mce-18 | 65.217 |
| Natural product-likeness | 0.765 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |