| General Information | |
|---|---|
| ZINC ID | ZINC000013819850 |
| Molecular Weight (Da) | 433 |
| SMILES | C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O |
| Molecular Formula | C25O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.135 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.85 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 91.06 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.85814452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.66 |
| Xlogp3 | 7.8 |
| Wlogp | 7.61 |
| Mlogp | 5.43 |
| Silicos-it log p | 7.16 |
| Consensus log p | 6.53 |
| Esol log s | -7.06 |
| Esol solubility (mg/ml) | 0.0000375 |
| Esol solubility (mol/l) | 8.67E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.56 |
| Ali solubility (mg/ml) | 0.00000012 |
| Ali solubility (mol/l) | 2.77E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.77 |
| Silicos-it solubility (mg/ml) | 0.0000738 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.4 |
| 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 | 3 |
| Synthetic accessibility | 4.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.065 |
| Logd | 5.15 |
| Logp | 7.362 |
| F (20%) | 0.895 |
| F (30%) | 0.587 |
| Mdck | 2.66E-05 |
| Ppb | 1.0111 |
| Vdss | 7.636 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.712 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.808 |
| Cl | 4.357 |
| T12 | 0.057 |
| H-ht | 0.255 |
| Dili | 0.765 |
| Roa | 0.213 |
| Fdamdd | 0.967 |
| Skinsen | 0.39 |
| Ec | 0.003 |
| Ei | 0.801 |
| Respiratory | 0.863 |
| Bcf | 1.644 |
| Igc50 | 5.408 |
| Lc50 | 7.561 |
| Lc50dm | 6.652 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.564 |
| Nr-er-lbd | 0.441 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.909 |
| Sr-mmp | 0.984 |
| Sr-p53 | 0.931 |
| Vol | 456.703 |
| Dense | 0.946 |
| Flex | 0.444 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.326 |
| Synth | 4.126 |
| Fsp3 | 0.6 |
| Mce-18 | 67 |
| Natural product-likeness | 1.764 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |