| General Information | |
|---|---|
| ZINC ID | ZINC000064549187 |
| Molecular Weight (Da) | 437 |
| SMILES | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)SCCS1 |
| Molecular Formula | C24O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.893 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.132 |
| Activity (Ki) in nM | 13.804 |
| Polar Surface Area (PSA) | 100.29 |
| 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 | 0.647 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 4.22 |
| Xlogp3 | 6.17 |
| Wlogp | 6.3 |
| Mlogp | 4.52 |
| Silicos-it log p | 6.12 |
| Consensus log p | 5.47 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000281 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -8.06 |
| Ali solubility (mg/ml) | 0.0000038 |
| Ali solubility (mol/l) | 8.71E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 0.000201 |
| Silicos-it solubility (mol/l) | 0.00000045 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.332 |
| Logd | 4.974 |
| Logp | 6.576 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.58E-05 |
| Ppb | 1.0073 |
| Vdss | 3.672 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.324 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.867 |
| Cl | 7.055 |
| T12 | 0.07 |
| H-ht | 0.886 |
| Dili | 0.836 |
| Roa | 0.228 |
| Fdamdd | 0.974 |
| Skinsen | 0.842 |
| Ec | 0.003 |
| Ei | 0.269 |
| Respiratory | 0.878 |
| Bcf | 2.485 |
| Igc50 | 5.337 |
| Lc50 | 6.656 |
| Lc50dm | 6.125 |
| Nr-ar | 0.45 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.1 |
| Nr-ppar-gamma | 0.894 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.913 |
| Vol | 444.914 |
| Dense | 0.98 |
| Flex | 0.286 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.505 |
| Synth | 4.21 |
| Fsp3 | 0.75 |
| Mce-18 | 86.905 |
| Natural product-likeness | 1.853 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |