| General Information | |
|---|---|
| ZINC ID | ZINC000013524399 |
| Molecular Weight (Da) | 349 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C |
| Molecular Formula | C19O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.728 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 23 |
| LogP | 4.954 |
| Activity (Ki) in nM | 102.329 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.70623993 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.31 |
| Xlogp3 | 5.99 |
| Wlogp | 5.16 |
| Mlogp | 4.21 |
| Silicos-it log p | 4.67 |
| Consensus log p | 4.67 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000437 |
| Esol solubility (mol/l) | 0.00000125 |
| Esol class | Moderately |
| Ali log s | -7.45 |
| Ali solubility (mg/ml) | 0.0000124 |
| Ali solubility (mol/l) | 3.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 0.00658 |
| Silicos-it solubility (mol/l) | 0.0000189 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.405 |
| Logd | 4.596 |
| Logp | 6.359 |
| F (20%) | 0.092 |
| F (30%) | 0.034 |
| Mdck | 6.24E-06 |
| Ppb | 1.0024 |
| Vdss | 6.537 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.777 |
| Cyp1a2-sub | 0.843 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.648 |
| Cl | 7.983 |
| T12 | 0.208 |
| H-ht | 0.969 |
| Dili | 0.988 |
| Roa | 0.171 |
| Fdamdd | 0.965 |
| Skinsen | 0.908 |
| Ec | 0.003 |
| Ei | 0.409 |
| Respiratory | 0.954 |
| Bcf | 2.382 |
| Igc50 | 4.958 |
| Lc50 | 6.937 |
| Lc50dm | 6.077 |
| Nr-ar | 0.164 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.172 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.623 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.869 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.906 |
| Vol | 347.007 |
| Dense | 1.003 |
| Flex | 0.048 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.68 |
| Synth | 3.957 |
| Fsp3 | 0.579 |
| Mce-18 | 81.267 |
| Natural product-likeness | 1.713 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |