| General Information | |
|---|---|
| ZINC ID | ZINC000261089957 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCC[C@]1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)S[C@@H](C)[C@@H](C)S1 |
| Molecular Formula | C27O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.459 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 8.126 |
| Activity (Ki) in nM | 19.498 |
| 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 | 0.908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.99 |
| Xlogp3 | 9.55 |
| Wlogp | 8.27 |
| Mlogp | 5.92 |
| Silicos-it log p | 7.35 |
| Consensus log p | 7.22 |
| Esol log s | -8.46 |
| Esol solubility (mg/ml) | 0.0000016 |
| Esol solubility (mol/l) | 3.47E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.14 |
| Ali solubility (mg/ml) | 3.32E-09 |
| Ali solubility (mol/l) | 7.20E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.0000124 |
| Silicos-it solubility (mol/l) | 2.69E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.33 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 5.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.9 |
| Logd | 5.817 |
| Logp | 8.528 |
| F (20%) | 0.005 |
| F (30%) | 0.166 |
| Mdck | 1.34E-05 |
| Ppb | 1.0304 |
| Vdss | 7.173 |
| Fu | 0.0408 |
| Cyp1a2-inh | 0.295 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.942 |
| Cl | 8.895 |
| T12 | 0.041 |
| H-ht | 0.973 |
| Dili | 0.953 |
| Roa | 0.256 |
| Fdamdd | 0.96 |
| Skinsen | 0.211 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.444 |
| Bcf | 2.679 |
| Igc50 | 5.277 |
| Lc50 | 6.447 |
| Lc50dm | 6.173 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.033 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.258 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.006 |
| Vol | 485.375 |
| Dense | 0.948 |
| Flex | 0.286 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.341 |
| Synth | 4.731 |
| Fsp3 | 0.704 |
| Mce-18 | 90.391 |
| Natural product-likeness | 1.845 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |