| General Information | |
|---|---|
| ZINC ID | ZINC000040894415 |
| Molecular Weight (Da) | 316 |
| SMILES | COc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O |
| Molecular Formula | C21O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.371 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 4.878 |
| Activity (Ki) in nM | 2041.738 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 0.9151507 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.23 |
| Xlogp3 | 5.06 |
| Wlogp | 4.55 |
| Mlogp | 3.71 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.39 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.24E-03 |
| Esol solubility (mol/l) | 3.91E-06 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 7.41E-04 |
| Ali solubility (mol/l) | 2.34E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 1.52E-06 |
| Silicos-it solubility (mol/l) | 4.82E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.717 |
| Logd | 3.969 |
| Logp | 4.567 |
| F (20%) | 0.909 |
| F (30%) | 0.981 |
| Mdck | 2.41E-05 |
| Ppb | 0.9958 |
| Vdss | 0.51 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.944 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.158 |
| Cl | 5.178 |
| T12 | 0.131 |
| H-ht | 0.803 |
| Dili | 0.958 |
| Roa | 0.325 |
| Fdamdd | 0.337 |
| Skinsen | 0.346 |
| Ec | 0.003 |
| Ei | 0.816 |
| Respiratory | 0.063 |
| Bcf | 2.849 |
| Igc50 | 4.935 |
| Lc50 | 5.555 |
| Lc50dm | 5.881 |
| Nr-ar | 0.196 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.418 |
| Nr-er | 0.64 |
| Nr-er-lbd | 0.256 |
| Nr-ppar-gamma | 0.64 |
| Sr-are | 0.569 |
| Sr-atad5 | 0.596 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.652 |
| Sr-p53 | 0.705 |
| Vol | 337.552 |
| Dense | 0.936 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.411 |
| Fsp3 | 2.011 |
| Mce-18 | 0.095 |
| Natural product-likeness | 20 |
| Alarm nmr | 0.006 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |