| General Information | |
|---|---|
| ZINC ID | ZINC000045368756 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCCc1cc2c(c(SC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C22O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.658 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 6.893 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 34.53 |
| 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 | 0.95979309 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.68 |
| Xlogp3 | 7.84 |
| Wlogp | 6.75 |
| Mlogp | 5.54 |
| Silicos-it log p | 6.51 |
| Consensus log p | 6.27 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000585 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -8.41 |
| Ali solubility (mg/ml) | 0.00000133 |
| Ali solubility (mol/l) | 3.87E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 0.0000357 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.84 |
| 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 | 1 |
| Synthetic accessibility | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.9 |
| Logd | 5.782 |
| Logp | 8.339 |
| F (20%) | 0.991 |
| F (30%) | 0.981 |
| Mdck | 1.39E-05 |
| Ppb | 1.001 |
| Vdss | 6.423 |
| Fu | 0.0224 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.887 |
| Cl | 3.792 |
| T12 | 0.045 |
| H-ht | 0.959 |
| Dili | 0.802 |
| Roa | 0.094 |
| Fdamdd | 0.957 |
| Skinsen | 0.087 |
| Ec | 0.004 |
| Ei | 0.067 |
| Respiratory | 0.802 |
| Bcf | 3.378 |
| Igc50 | 5.169 |
| Lc50 | 7.413 |
| Lc50dm | 7.003 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.424 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.075 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.056 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.312 |
| Vol | 380.152 |
| Dense | 0.905 |
| Flex | 0.312 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.332 |
| Synth | 3.618 |
| Fsp3 | 0.636 |
| Mce-18 | 62.278 |
| Natural product-likeness | 1.626 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |