| General Information | |
|---|---|
| ZINC ID | ZINC000045258242 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCCNS(N)(=O)=O |
| Molecular Formula | C18N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.381 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 23 |
| LogP | 5.139 |
| Activity (Ki) in nM | 6456.54 |
| Polar Surface Area (PSA) | 80.57 |
| 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 | 0.68782287 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.78 |
| Ilogp | 6.48 |
| Xlogp3 | 10.49 |
| Wlogp | 5.67 |
| Mlogp | 5.21 |
| Silicos-it log p | 9.33 |
| Consensus log p | 8 |
| Esol log s | -8.21 |
| Esol solubility (mg/ml) | 0.00000306 |
| Esol solubility (mol/l) | 6.13E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.31 |
| Ali solubility (mg/ml) | 2.44E-09 |
| Ali solubility (mol/l) | 4.90E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.17 |
| Silicos-it solubility (mg/ml) | 3.38E-08 |
| Silicos-it solubility (mol/l) | 6.78E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.118 |
| Logd | 3.986 |
| Logp | 4.006 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 96.75% |
| Vdss | 1.395 |
| Fu | 2.47% |
| Cyp1a2-inh | 0.333 |
| Cyp1a2-sub | 0.607 |
| Cyp2c19-inh | 0.551 |
| Cyp2c19-sub | 0.659 |
| Cl | 3.858 |
| T12 | 0.871 |
| H-ht | 0.958 |
| Dili | 0.982 |
| Roa | 0.012 |
| Fdamdd | 0.474 |
| Skinsen | 0.532 |
| Ec | 0.003 |
| Ei | 0.225 |
| Respiratory | 0.849 |
| Bcf | 1.905 |
| Igc50 | 5.35 |
| Lc50 | 4.188 |
| Lc50dm | 4.413 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.318 |
| Nr-er | 0.103 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.393 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.779 |
| Sr-mmp | 0.689 |
| Sr-p53 | 0.124 |
| Vol | 372.694 |
| Dense | 0.924 |
| Flex | 4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.317 |
| Synth | 2.569 |
| Fsp3 | 0.778 |
| Mce-18 | 0 |
| Natural product-likeness | 0.349 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |