| General Information | |
|---|---|
| ZINC ID | ZINC000019835215 |
| Molecular Weight (Da) | 467 |
| SMILES | COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 |
| Molecular Formula | C25N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.004 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 2.948 |
| Activity (Ki) in nM | 1621.81 |
| Polar Surface Area (PSA) | 88.44 |
| 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 | 1.07497644 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.93 |
| Xlogp3 | 3.49 |
| Wlogp | 3.75 |
| Mlogp | 2.11 |
| Silicos-it log p | 3.29 |
| Consensus log p | 3.31 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.00486 |
| Esol solubility (mol/l) | 0.0000104 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.00435 |
| Ali solubility (mol/l) | 0.00000933 |
| Ali class | Moderately |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000368 |
| Silicos-it solubility (mol/l) | 7.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.67 |
| 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 | 1 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.191 |
| Logd | 3.674 |
| Logp | 3.982 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.62% |
| Vdss | 1.864 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.556 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.863 |
| Cl | 6.86 |
| T12 | 0.02 |
| H-ht | 0.949 |
| Dili | 0.972 |
| Roa | 0.454 |
| Fdamdd | 0.463 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.526 |
| Bcf | 1.019 |
| Igc50 | 3.832 |
| Lc50 | 4.895 |
| Lc50dm | 5.698 |
| Nr-ar | 0.15 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.5 |
| Sr-p53 | 0.439 |
| Vol | 458.899 |
| Dense | 1.016 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.545 |
| Synth | 2.53 |
| Fsp3 | 0.32 |
| Mce-18 | 69.091 |
| Natural product-likeness | -0.965 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |