| General Information | |
|---|---|
| ZINC ID | ZINC000013781101 |
| Molecular Weight (Da) | 529 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCI)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C26I1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.464 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 7.601 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.727 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.8 |
| Xlogp3 | 8.13 |
| Wlogp | 7.11 |
| Mlogp | 5.06 |
| Silicos-it log p | 7.36 |
| Consensus log p | 6.49 |
| Esol log s | -7.79 |
| Esol solubility (mg/ml) | 0.00000852 |
| Esol solubility (mol/l) | 1.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.03 |
| Ali solubility (mg/ml) | 0.00000049 |
| Ali solubility (mol/l) | 9.31E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.8 |
| Silicos-it solubility (mg/ml) | 0.00000841 |
| Silicos-it solubility (mol/l) | 1.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.889 |
| Logd | 5.793 |
| Logp | 8.55 |
| F (20%) | 0.684 |
| F (30%) | 0.701 |
| Mdck | - |
| Ppb | 99.36% |
| Vdss | 2.715 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.145 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.437 |
| Cyp2c19-sub | 0.91 |
| Cl | 4.636 |
| T12 | 0.088 |
| H-ht | 0.52 |
| Dili | 0.175 |
| Roa | 0.321 |
| Fdamdd | 0.935 |
| Skinsen | 0.888 |
| Ec | 0.016 |
| Ei | 0.206 |
| Respiratory | 0.924 |
| Bcf | 1.967 |
| Igc50 | 5.497 |
| Lc50 | 5.795 |
| Lc50dm | 6.098 |
| Nr-ar | 0.261 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.077 |
| Nr-aromatase | 0.823 |
| Nr-er | 0.2 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.309 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.907 |
| Vol | 476.321 |
| Dense | 1.109 |
| Flex | 0.562 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.204 |
| Synth | 4.275 |
| Fsp3 | 0.769 |
| Mce-18 | 72.696 |
| Natural product-likeness | 1.566 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |