| General Information | |
|---|---|
| ZINC ID | ZINC000002022523 |
| Molecular Weight (Da) | 447 |
| SMILES | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1 |
| Molecular Formula | C26O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.488 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 7.433 |
| Activity (Ki) in nM | 3.631 |
| Polar Surface Area (PSA) | 80.06 |
| 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 | 0.864 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.69 |
| Ilogp | 4.73 |
| Xlogp3 | 9.05 |
| Wlogp | 7.89 |
| Mlogp | 5.72 |
| Silicos-it log p | 7.36 |
| Consensus log p | 6.95 |
| Esol log s | -8.06 |
| Esol solubility (mg/ml) | 0.00000386 |
| Esol solubility (mol/l) | 8.65E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.62 |
| Ali solubility (mg/ml) | 1.06E-08 |
| Ali solubility (mol/l) | 2.38E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000126 |
| Silicos-it solubility (mol/l) | 2.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.644 |
| Logd | 5.591 |
| Logp | 8.574 |
| F (20%) | 0.048 |
| F (30%) | 0.031 |
| Mdck | 2.42E-05 |
| Ppb | 1.0144 |
| Vdss | 7.287 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.582 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.806 |
| Cl | 5.757 |
| T12 | 0.029 |
| H-ht | 0.871 |
| Dili | 0.885 |
| Roa | 0.107 |
| Fdamdd | 0.949 |
| Skinsen | 0.928 |
| Ec | 0.003 |
| Ei | 0.175 |
| Respiratory | 0.763 |
| Bcf | 2.32 |
| Igc50 | 5.424 |
| Lc50 | 6.564 |
| Lc50dm | 6.15 |
| Nr-ar | 0.163 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.787 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.275 |
| Nr-ppar-gamma | 0.441 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.508 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.742 |
| Vol | 468.079 |
| Dense | 0.953 |
| Flex | 0.273 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.354 |
| Synth | 4.102 |
| Fsp3 | 0.692 |
| Mce-18 | 85.227 |
| Natural product-likeness | 1.816 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |