| General Information | |
|---|---|
| ZINC ID | ZINC000045319383 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCNS(=O)(=O)NCCC |
| Molecular Formula | C23N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.863 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 28 |
| LogP | 6.272 |
| Activity (Ki) in nM | 2344.23 |
| Polar Surface Area (PSA) | 66.58 |
| 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 | 0.683 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.58 |
| Xlogp3 | 5.39 |
| Wlogp | 7.05 |
| Mlogp | 3.36 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.61 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.000912 |
| Esol solubility (mol/l) | 0.00000266 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000544 |
| Ali solubility (mol/l) | 0.00000158 |
| Ali class | Moderately |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.00000444 |
| Silicos-it solubility (mol/l) | 1.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.772 |
| Logd | 3.972 |
| Logp | 3.587 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.16% |
| Vdss | 1.334 |
| Fu | 2.02% |
| Cyp1a2-inh | 0.257 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.691 |
| Cyp2c19-sub | 0.614 |
| Cl | 4.305 |
| T12 | 0.916 |
| H-ht | 0.969 |
| Dili | 0.964 |
| Roa | 0.001 |
| Fdamdd | 0.421 |
| Skinsen | 0.939 |
| Ec | 0.005 |
| Ei | 0.027 |
| Respiratory | 0.846 |
| Bcf | 1.261 |
| Igc50 | 5.309 |
| Lc50 | 3.233 |
| Lc50dm | 4.249 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.813 |
| Sr-are | 0.639 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.941 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.222 |
| Vol | 453.901 |
| Dense | 0.904 |
| Flex | 3.167 |
| 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 | 0.204 |
| Synth | 3.031 |
| Fsp3 | 0.652 |
| Mce-18 | 0 |
| Natural product-likeness | 0.156 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |