| General Information | |
|---|---|
| ZINC ID | ZINC000095577429 |
| Molecular Weight (Da) | 407 |
| SMILES | CCCCC1(c2cc(O)c3cc(Cc4ccccc4O)c(=O)oc3c2)CCCCC1 |
| Molecular Formula | C26O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.315 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 7.217 |
| Activity (Ki) in nM | 4897.79 |
| 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 | 0.99720233 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.78 |
| Xlogp3 | 7.83 |
| Wlogp | 6.19 |
| Mlogp | 4.36 |
| Silicos-it log p | 6.71 |
| Consensus log p | 5.77 |
| Esol log s | -7.29 |
| Esol solubility (mg/ml) | 0.0000208 |
| Esol solubility (mol/l) | 5.11E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.16 |
| Ali solubility (mg/ml) | 0.00000028 |
| Ali solubility (mol/l) | 6.91E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 0.00000113 |
| Silicos-it solubility (mol/l) | 2.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.103 |
| Logd | 4.77 |
| Logp | 6.774 |
| F (20%) | 0.996 |
| F (30%) | 0.995 |
| Mdck | - |
| Ppb | 100.04% |
| Vdss | 0.549 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.574 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.085 |
| Cl | 3.465 |
| T12 | 0.205 |
| H-ht | 0.218 |
| Dili | 0.397 |
| Roa | 0.587 |
| Fdamdd | 0.902 |
| Skinsen | 0.62 |
| Ec | 0.003 |
| Ei | 0.913 |
| Respiratory | 0.326 |
| Bcf | 1.906 |
| Igc50 | 5.477 |
| Lc50 | 5.778 |
| Lc50dm | 5.874 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.729 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.786 |
| Nr-er-lbd | 0.883 |
| Nr-ppar-gamma | 0.983 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.804 |
| Sr-mmp | 0.98 |
| Sr-p53 | 0.923 |
| Vol | 438.095 |
| Dense | 0.927 |
| Flex | 0.25 |
| 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 | 0.479 |
| Synth | 2.807 |
| Fsp3 | 0.423 |
| Mce-18 | 53.459 |
| Natural product-likeness | 0.914 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |