| General Information | |
|---|---|
| ZINC ID | ZINC000045357416 |
| Molecular Weight (Da) | 392 |
| SMILES | CCCCCc1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C22N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.806 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.263 |
| Activity (Ki) in nM | 1737.801 |
| Polar Surface Area (PSA) | 63.78 |
| 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 | 0.83902978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.93 |
| Xlogp3 | 6.29 |
| Wlogp | 6.29 |
| Mlogp | 3.53 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.9 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 3.93E-04 |
| Esol solubility (mol/l) | 1.00E-06 |
| Esol class | Moderately |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 1.50E-05 |
| Ali solubility (mol/l) | 3.82E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 5.97E-05 |
| Silicos-it solubility (mol/l) | 1.52E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.68 |
| Logd | 3.384 |
| Logp | 6.14 |
| F (20%) | 0.997 |
| F (30%) | 0.98 |
| Mdck | 2.14E-05 |
| Ppb | 1.0043 |
| Vdss | 1.5 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.605 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.855 |
| Cl | 2.817 |
| T12 | 0.137 |
| H-ht | 0.968 |
| Dili | 0.842 |
| Roa | 0.197 |
| Fdamdd | 0.945 |
| Skinsen | 0.107 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.78 |
| Bcf | 2.241 |
| Igc50 | 4.653 |
| Lc50 | 6.742 |
| Lc50dm | 6.535 |
| Nr-ar | 0.532 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.319 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.041 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.195 |
| Sr-are | 0.346 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.804 |
| Sr-p53 | 0.032 |
| Vol | 408.729 |
| Dense | 0.957 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.522 |
| Fsp3 | 3.581 |
| Mce-18 | 0.636 |
| Natural product-likeness | 72.111 |
| Alarm nmr | 1.2 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |