| General Information | |
|---|---|
| ZINC ID | ZINC000095595025 |
| Molecular Weight (Da) | 466 |
| SMILES | C[S@@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12 |
| Molecular Formula | C25N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.117 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 1.865 |
| Activity (Ki) in nM | 48.9779 |
| Polar Surface Area (PSA) | 116.6 |
| 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 | 0.863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.98 |
| Xlogp3 | 2.76 |
| Wlogp | 4.05 |
| Mlogp | 1.57 |
| Silicos-it log p | 3.34 |
| Consensus log p | 2.94 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 0.0274 |
| Esol solubility (mol/l) | 0.0000589 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00637 |
| Ali solubility (mol/l) | 0.0000137 |
| Ali class | Moderately |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.00000301 |
| Silicos-it solubility (mol/l) | 6.46E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.18 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.29 |
| Logd | 2.208 |
| Logp | 2.467 |
| F (20%) | 0.031 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 91.79% |
| Vdss | 0.893 |
| Fu | 4.60% |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.345 |
| Cyp2c19-sub | 0.623 |
| Cl | 3.238 |
| T12 | 0.269 |
| H-ht | 0.967 |
| Dili | 0.948 |
| Roa | 0.637 |
| Fdamdd | 0.9 |
| Skinsen | 0.284 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.084 |
| Bcf | 1.102 |
| Igc50 | 3.389 |
| Lc50 | 3.699 |
| Lc50dm | 5.108 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.237 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.026 |
| Vol | 467.026 |
| Dense | 0.996 |
| Flex | 0.36 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.52 |
| Synth | 3.311 |
| Fsp3 | 0.32 |
| Mce-18 | 72.667 |
| Natural product-likeness | -0.862 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |