| General Information | |
|---|---|
| ZINC ID | ZINC000040891818 |
| Molecular Weight (Da) | 296 |
| SMILES | COc1cc(C)cc2oc(=O)c(Cc3ccccc3O)cc12 |
| Molecular Formula | C18O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.656 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 4.189 |
| Activity (Ki) in nM | 5248.075 |
| Polar Surface Area (PSA) | 59.67 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89627522 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.9 |
| Xlogp3 | 3.82 |
| Wlogp | 3.41 |
| Mlogp | 2.62 |
| Silicos-it log p | 4.4 |
| Consensus log p | 3.43 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 0.0112 |
| Esol solubility (mol/l) | 0.0000377 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.00505 |
| Ali solubility (mol/l) | 0.000017 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000102 |
| Silicos-it solubility (mol/l) | 0.00000034 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.707 |
| Logd | 3.489 |
| Logp | 3.506 |
| F (20%) | 0.009 |
| F (30%) | 0.862 |
| Mdck | 2.16E-05 |
| Ppb | 0.9889 |
| Vdss | 0.359 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.916 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.331 |
| Cl | 8.093 |
| T12 | 0.69 |
| H-ht | 0.594 |
| Dili | 0.935 |
| Roa | 0.18 |
| Fdamdd | 0.531 |
| Skinsen | 0.406 |
| Ec | 0.004 |
| Ei | 0.871 |
| Respiratory | 0.066 |
| Bcf | 1.499 |
| Igc50 | 4.877 |
| Lc50 | 4.866 |
| Lc50dm | 5.373 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.821 |
| Nr-aromatase | 0.288 |
| Nr-er | 0.6 |
| Nr-er-lbd | 0.097 |
| Nr-ppar-gamma | 0.854 |
| Sr-are | 0.341 |
| Sr-atad5 | 0.496 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.703 |
| Sr-p53 | 0.684 |
| Vol | 308.284 |
| Dense | 0.96 |
| 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 | 0 |
| Toxicophores | 2 |
| Qed | 0.752 |
| Synth | 2.246 |
| Fsp3 | 0.167 |
| Mce-18 | 17 |
| Natural product-likeness | 0.648 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |