| General Information | |
|---|---|
| ZINC ID | ZINC000072110359 |
| Molecular Weight (Da) | 396 |
| SMILES | CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)CC(C)(C)O)ccc21 |
| Molecular Formula | C20N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.811 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 3.056 |
| Activity (Ki) in nM | 12.023 |
| Polar Surface Area (PSA) | 83.81 |
| 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 | 0.53068751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.39 |
| Xlogp3 | 2.6 |
| Wlogp | 3.81 |
| Mlogp | 2.04 |
| Silicos-it log p | 2.58 |
| Consensus log p | 2.88 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 8.87E-02 |
| Esol solubility (mol/l) | 2.24E-04 |
| Esol class | Soluble |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 3.87E-02 |
| Ali solubility (mol/l) | 9.79E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 2.97E-03 |
| Silicos-it solubility (mol/l) | 7.50E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.834 |
| Logd | 1.996 |
| Logp | 2.392 |
| F (20%) | 0.034 |
| F (30%) | 0.003 |
| Mdck | 1.18E-05 |
| Ppb | 0.5282 |
| Vdss | 2.052 |
| Fu | 0.6053 |
| Cyp1a2-inh | 0.015 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.088 |
| Cyp2c19-sub | 0.95 |
| Cl | 7.264 |
| T12 | 0.287 |
| H-ht | 0.358 |
| Dili | 0.925 |
| Roa | 0.449 |
| Fdamdd | 0.622 |
| Skinsen | 0.175 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.53 |
| Bcf | 0.383 |
| Igc50 | 2.557 |
| Lc50 | 3.058 |
| Lc50dm | 3.533 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.313 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.094 |
| Sr-p53 | 0.014 |
| Vol | 404.687 |
| Dense | 0.977 |
| Flex | 12 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.78 |
| Fsp3 | 2.784 |
| Mce-18 | 0.65 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.462 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |