| General Information | |
|---|---|
| ZINC ID | ZINC000002022519 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1 |
| Molecular Formula | C25O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.623 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 7.371 |
| Activity (Ki) in nM | 0.3236 |
| 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 | 0.792 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.68 |
| Xlogp3 | 8.69 |
| Wlogp | 7.5 |
| Mlogp | 5.51 |
| Silicos-it log p | 7.12 |
| Consensus log p | 6.7 |
| Esol log s | -7.75 |
| Esol solubility (mg/ml) | 0.00000762 |
| Esol solubility (mol/l) | 1.76E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.25 |
| Ali solubility (mg/ml) | 2.43E-08 |
| Ali solubility (mol/l) | 5.62E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000224 |
| Silicos-it solubility (mol/l) | 5.19E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.77 |
| 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 | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.499 |
| Logd | 5.541 |
| Logp | 8.294 |
| F (20%) | 0.038 |
| F (30%) | 0.037 |
| Mdck | - |
| Ppb | 101.35% |
| Vdss | 7.084 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.2 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.796 |
| Cl | 6.014 |
| T12 | 0.037 |
| H-ht | 0.867 |
| Dili | 0.857 |
| Roa | 0.129 |
| Fdamdd | 0.947 |
| Skinsen | 0.9 |
| Ec | 0.003 |
| Ei | 0.259 |
| Respiratory | 0.748 |
| Bcf | 2.51 |
| Igc50 | 5.362 |
| Lc50 | 6.633 |
| Lc50dm | 6.137 |
| Nr-ar | 0.163 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.256 |
| Nr-er-lbd | 0.316 |
| Nr-ppar-gamma | 0.567 |
| Sr-are | 0.822 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.522 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.797 |
| Vol | 450.783 |
| Dense | 0.959 |
| Flex | 0.286 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.37 |
| Synth | 4.088 |
| Fsp3 | 0.68 |
| Mce-18 | 84.524 |
| Natural product-likeness | 1.887 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |