| General Information | |
|---|---|
| ZINC ID | ZINC000095574007 |
| Molecular Weight (Da) | 393 |
| SMILES | CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCC1 |
| Molecular Formula | C25O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.714 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.761 |
| Activity (Ki) in nM | 1584.89 |
| Polar Surface Area (PSA) | 70.67 |
| 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 | 0.96980297 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.74 |
| Xlogp3 | 7.29 |
| Wlogp | 5.8 |
| Mlogp | 4.16 |
| Silicos-it log p | 6.47 |
| Consensus log p | 5.49 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000519 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.6 |
| Ali solubility (mg/ml) | 0.00000098 |
| Ali solubility (mol/l) | 2.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.00000202 |
| Silicos-it solubility (mol/l) | 5.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.02 |
| Logd | 4.629 |
| Logp | 6.313 |
| F (20%) | 0.991 |
| F (30%) | 0.993 |
| Mdck | - |
| Ppb | 99.94% |
| Vdss | 0.517 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.436 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.086 |
| Cl | 3.481 |
| T12 | 0.243 |
| H-ht | 0.221 |
| Dili | 0.376 |
| Roa | 0.594 |
| Fdamdd | 0.9 |
| Skinsen | 0.557 |
| Ec | 0.003 |
| Ei | 0.912 |
| Respiratory | 0.289 |
| Bcf | 2 |
| Igc50 | 5.389 |
| Lc50 | 5.68 |
| Lc50dm | 5.799 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.751 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.799 |
| Nr-er-lbd | 0.884 |
| Nr-ppar-gamma | 0.982 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.796 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.93 |
| Vol | 420.799 |
| Dense | 0.932 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.52 |
| Synth | 2.809 |
| Fsp3 | 0.4 |
| Mce-18 | 52.571 |
| Natural product-likeness | 0.957 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |