| General Information | |
|---|---|
| ZINC ID | ZINC000064549498 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)SCCS1 |
| Molecular Formula | C24O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.866 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.806 |
| Activity (Ki) in nM | 32.359 |
| Polar Surface Area (PSA) | 97.13 |
| 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 | 0.692 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.06 |
| Xlogp3 | 5.75 |
| Wlogp | 6.51 |
| Mlogp | 4.43 |
| Silicos-it log p | 6.71 |
| Consensus log p | 5.49 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000529 |
| Esol solubility (mol/l) | 0.00000122 |
| Esol class | Moderately |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 0.000012 |
| Ali solubility (mol/l) | 2.77E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 0.0000402 |
| Silicos-it solubility (mol/l) | 9.25E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| 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 | 4.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.861 |
| Logd | 5.035 |
| Logp | 6.06 |
| F (20%) | 0.002 |
| F (30%) | 0.028 |
| Mdck | 2.89E-05 |
| Ppb | 1.0068 |
| Vdss | 2.76 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.848 |
| Cl | 6.785 |
| T12 | 0.126 |
| H-ht | 0.668 |
| Dili | 0.787 |
| Roa | 0.525 |
| Fdamdd | 0.936 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.873 |
| Bcf | 2.087 |
| Igc50 | 5.203 |
| Lc50 | 6.169 |
| Lc50dm | 6.025 |
| Nr-ar | 0.083 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.896 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.625 |
| Nr-er-lbd | 0.222 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.831 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.956 |
| Vol | 442.277 |
| Dense | 0.982 |
| Flex | 0.273 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.51 |
| Synth | 4.04 |
| Fsp3 | 0.708 |
| Mce-18 | 85.976 |
| Natural product-likeness | 1.831 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |