| General Information | |
|---|---|
| ZINC ID | ZINC000034986028 |
| Molecular Weight (Da) | 280 |
| SMILES | COc1cc(C)cc2oc(=O)c(Cc3ccccc3)cc12 |
| Molecular Formula | C18O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 80.962 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 4.456 |
| Activity (Ki) in nM | 3467.37 |
| 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 | 0.85797441 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.19 |
| Xlogp3 | 4.18 |
| Wlogp | 3.7 |
| Mlogp | 3.2 |
| Silicos-it log p | 4.89 |
| Consensus log p | 3.83 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.00742 |
| Esol solubility (mol/l) | 0.0000265 |
| Esol class | Moderately |
| Ali log s | -4.72 |
| Ali solubility (mg/ml) | 0.00538 |
| Ali solubility (mol/l) | 0.0000192 |
| Ali class | Moderately |
| Silicos-it logsw | -7.04 |
| Silicos-it solubility (mg/ml) | 0.0000253 |
| Silicos-it solubility (mol/l) | 9.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.04 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.733 |
| Logd | 3.734 |
| Logp | 3.934 |
| F (20%) | 0.029 |
| F (30%) | 0.864 |
| Mdck | - |
| Ppb | 98.96% |
| Vdss | 0.368 |
| Fu | 0.98% |
| Cyp1a2-inh | 0.887 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.968 |
| Cyp2c19-sub | 0.549 |
| Cl | 6.712 |
| T12 | 0.355 |
| H-ht | 0.612 |
| Dili | 0.938 |
| Roa | 0.12 |
| Fdamdd | 0.514 |
| Skinsen | 0.117 |
| Ec | 0.004 |
| Ei | 0.552 |
| Respiratory | 0.043 |
| Bcf | 2.666 |
| Igc50 | 4.585 |
| Lc50 | 4.903 |
| Lc50dm | 5.547 |
| Nr-ar | 0.197 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.751 |
| Nr-aromatase | 0.052 |
| Nr-er | 0.451 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.096 |
| Sr-atad5 | 0.266 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.227 |
| Sr-p53 | 0.173 |
| Vol | 299.494 |
| Dense | 0.935 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.687 |
| Synth | 2.024 |
| Fsp3 | 0.167 |
| Mce-18 | 16 |
| Natural product-likeness | 0.341 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |