| General Information | |
|---|---|
| ZINC ID | ZINC000045371629 |
| Molecular Weight (Da) | 361 |
| SMILES | CCCCCc1cc2c(c([S@@](C)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C22O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.029 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.782 |
| Activity (Ki) in nM | 1949.845 |
| Polar Surface Area (PSA) | 45.51 |
| 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 | 1.08102822 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.24 |
| Xlogp3 | 6.45 |
| Wlogp | 6.63 |
| Mlogp | 4.53 |
| Silicos-it log p | 5.19 |
| Consensus log p | 5.41 |
| Esol log s | -5.99 |
| Esol solubility (mg/ml) | 3.72E-04 |
| Esol solubility (mol/l) | 1.03E-06 |
| Esol class | Moderately |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 2.27E-05 |
| Ali solubility (mol/l) | 6.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 4.74E-05 |
| Silicos-it solubility (mol/l) | 1.32E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.92 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.74 |
| Logd | 4.995 |
| Logp | 7.807 |
| F (20%) | 0.01 |
| F (30%) | 0.138 |
| Mdck | 1.95E-05 |
| Ppb | 1.0035 |
| Vdss | 4.963 |
| Fu | 0.0327 |
| Cyp1a2-inh | 0.343 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.95 |
| Cl | 2.967 |
| T12 | 0.092 |
| H-ht | 0.935 |
| Dili | 0.384 |
| Roa | 0.089 |
| Fdamdd | 0.971 |
| Skinsen | 0.082 |
| Ec | 0.004 |
| Ei | 0.025 |
| Respiratory | 0.953 |
| Bcf | 3.219 |
| Igc50 | 5.097 |
| Lc50 | 7.036 |
| Lc50dm | 6.957 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.52 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.039 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.76 |
| Sr-p53 | 0.008 |
| Vol | 388.942 |
| Dense | 0.926 |
| Flex | 16 |
| Nstereo | 0.312 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.379 |
| Fsp3 | 4.303 |
| Mce-18 | 0.636 |
| Natural product-likeness | 65.556 |
| Alarm nmr | 1.786 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |