| General Information | |
|---|---|
| ZINC ID | ZINC000034023604 |
| Molecular Weight (Da) | 400 |
| SMILES | CCCCCSc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC |
| Molecular Formula | C23N1O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.684 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 28 |
| LogP | 5.347 |
| Activity (Ki) in nM | 1.096 |
| Polar Surface Area (PSA) | 83.86 |
| 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 | 1.08939349 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.05 |
| Xlogp3 | 5.5 |
| Wlogp | 4.95 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.74 |
| Consensus log p | 4.81 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 1.97E-03 |
| Esol solubility (mol/l) | 4.93E-06 |
| Esol class | Moderately |
| Ali log s | -7.02 |
| Ali solubility (mg/ml) | 3.82E-05 |
| Ali solubility (mol/l) | 9.56E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 1.57E-05 |
| Silicos-it solubility (mol/l) | 3.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.6 |
| Logd | 4.298 |
| Logp | 5.043 |
| F (20%) | 0.709 |
| F (30%) | 0.915 |
| Mdck | 1.95E-05 |
| Ppb | 0.9791 |
| Vdss | 0.729 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.784 |
| Cyp1a2-sub | 0.649 |
| Cyp2c19-inh | 0.963 |
| Cyp2c19-sub | 0.14 |
| Cl | 9.174 |
| T12 | 0.495 |
| H-ht | 0.267 |
| Dili | 0.831 |
| Roa | 0.026 |
| Fdamdd | 0.402 |
| Skinsen | 0.933 |
| Ec | 0.003 |
| Ei | 0.126 |
| Respiratory | 0.452 |
| Bcf | 1.377 |
| Igc50 | 5.113 |
| Lc50 | 5.954 |
| Lc50dm | 6.349 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.448 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.754 |
| Nr-er | 0.918 |
| Nr-er-lbd | 0.702 |
| Nr-ppar-gamma | 0.851 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.962 |
| Sr-hse | 0.776 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.965 |
| Vol | 424.036 |
| Dense | 0.941 |
| Flex | 14 |
| Nstereo | 0.857 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.315 |
| Fsp3 | 2.294 |
| Mce-18 | 0.348 |
| Natural product-likeness | 12 |
| Alarm nmr | -0.241 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |