| General Information | |
|---|---|
| ZINC ID | ZINC000040894038 |
| Molecular Weight (Da) | 340 |
| SMILES | COc1ccc(Cc2cc3c(OC)cc(C)cc3oc2=O)c(OC)c1 |
| Molecular Formula | C20O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.888 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.423 |
| Activity (Ki) in nM | 2754.229 |
| Polar Surface Area (PSA) | 57.9 |
| 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 | 0.88464009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.73 |
| Xlogp3 | 4.12 |
| Wlogp | 3.72 |
| Mlogp | 2.52 |
| Silicos-it log p | 4.99 |
| Consensus log p | 3.82 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00696 |
| Esol solubility (mol/l) | 0.0000204 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.00309 |
| Ali solubility (mol/l) | 0.00000907 |
| Ali class | Moderately |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 0.0000183 |
| Silicos-it solubility (mol/l) | 5.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.752 |
| Logd | 3.674 |
| Logp | 3.95 |
| F (20%) | 0.006 |
| F (30%) | 0.696 |
| Mdck | 2.63E-05 |
| Ppb | 0.9596 |
| Vdss | 0.418 |
| Fu | 0.0597 |
| Cyp1a2-inh | 0.693 |
| Cyp1a2-sub | 0.961 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.888 |
| Cl | 9.259 |
| T12 | 0.355 |
| H-ht | 0.537 |
| Dili | 0.944 |
| Roa | 0.092 |
| Fdamdd | 0.514 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.156 |
| Respiratory | 0.087 |
| Bcf | 2.939 |
| Igc50 | 4.794 |
| Lc50 | 5.143 |
| Lc50dm | 6.153 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.781 |
| Nr-aromatase | 0.302 |
| Nr-er | 0.411 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.372 |
| Sr-atad5 | 0.404 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.249 |
| Sr-p53 | 0.645 |
| Vol | 351.666 |
| Dense | 0.967 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.663 |
| Synth | 2.244 |
| Fsp3 | 0.25 |
| Mce-18 | 18 |
| Natural product-likeness | 0.272 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |