| General Information | |
|---|---|
| ZINC ID | ZINC000095593319 |
| Molecular Weight (Da) | 540 |
| SMILES | C[S@@](=O)Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C28N3O6S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.48 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 38 |
| LogP | 2.578 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 146.06 |
| 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 | 0.81 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.8 |
| Xlogp3 | 2.92 |
| Wlogp | 3.81 |
| Mlogp | 1.28 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.11 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0243 |
| Esol solubility (mol/l) | 0.000045 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.00121 |
| Ali solubility (mol/l) | 0.00000225 |
| Ali class | Moderately |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 0.00000132 |
| Silicos-it solubility (mol/l) | 2.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.71 |
| Logd | 2.754 |
| Logp | 3.834 |
| F (20%) | 0.135 |
| F (30%) | 0.025 |
| Mdck | 7.48E-05 |
| Ppb | 0.9644 |
| Vdss | 0.694 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.071 |
| Cyp2c19-inh | 0.333 |
| Cyp2c19-sub | 0.267 |
| Cl | 6.284 |
| T12 | 0.38 |
| H-ht | 0.964 |
| Dili | 0.948 |
| Roa | 0.263 |
| Fdamdd | 0.541 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.042 |
| Bcf | 1.194 |
| Igc50 | 3.752 |
| Lc50 | 4.185 |
| Lc50dm | 4.624 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.927 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.207 |
| Sr-mmp | 0.65 |
| Sr-p53 | 0.119 |
| Vol | 536.494 |
| Dense | 1.005 |
| Flex | 0.652 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.224 |
| Synth | 3.494 |
| Fsp3 | 0.393 |
| Mce-18 | 73.718 |
| Natural product-likeness | -0.926 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |