| General Information | |
|---|---|
| ZINC ID | ZINC000096270882 |
| Molecular Weight (Da) | 338 |
| SMILES | COc1ccccc1Cc1cc2c(C)c(OC)c(C)c(C)c2oc1=O |
| Molecular Formula | C21O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.507 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.412 |
| Activity (Ki) in nM | 3630.78 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 0.92082083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.66 |
| Xlogp3 | 4.88 |
| Wlogp | 4.33 |
| Mlogp | 3.3 |
| Silicos-it log p | 5.97 |
| Consensus log p | 4.43 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00203 |
| Esol solubility (mol/l) | 0.000006 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.00078 |
| Ali solubility (mol/l) | 0.00000231 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000409 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.571 |
| Logd | 3.995 |
| Logp | 4.782 |
| F (20%) | 0.002 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 0.332 |
| Fu | 1.27% |
| Cyp1a2-inh | 0.47 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.859 |
| Cl | 8.478 |
| T12 | 0.226 |
| H-ht | 0.777 |
| Dili | 0.957 |
| Roa | 0.2 |
| Fdamdd | 0.22 |
| Skinsen | 0.237 |
| Ec | 0.003 |
| Ei | 0.437 |
| Respiratory | 0.072 |
| Bcf | 3.089 |
| Igc50 | 4.652 |
| Lc50 | 5.702 |
| Lc50dm | 6.07 |
| Nr-ar | 0.158 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.096 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.521 |
| Sr-p53 | 0.566 |
| Vol | 360.172 |
| Dense | 0.939 |
| Flex | 0.222 |
| 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 | 0.665 |
| Synth | 2.4 |
| Fsp3 | 0.286 |
| Mce-18 | 19 |
| Natural product-likeness | 0.277 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |