| General Information | |
|---|---|
| ZINC ID | ZINC000169312792 |
| Molecular Weight (Da) | 378 |
| SMILES | C[C@H]1CN1S(=O)(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1 |
| Molecular Formula | C18N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.247 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 1.049 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 84.3 |
| 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 | 0.65434992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.4 |
| Xlogp3 | 0.94 |
| Wlogp | 1.57 |
| Mlogp | 1.26 |
| Silicos-it log p | 1.2 |
| Consensus log p | 1.68 |
| Esol log s | -2.69 |
| Esol solubility (mg/ml) | 7.81E-01 |
| Esol solubility (mol/l) | 2.06E-03 |
| Esol class | Soluble |
| Ali log s | -2.3 |
| Ali solubility (mg/ml) | 1.91E+00 |
| Ali solubility (mol/l) | 5.05E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.39 |
| Silicos-it solubility (mg/ml) | 1.56E-01 |
| Silicos-it solubility (mol/l) | 4.11E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.94 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.783 |
| Logd | 2.039 |
| Logp | 1.839 |
| F (20%) | 0.656 |
| F (30%) | 0.042 |
| Mdck | 3.37E-05 |
| Ppb | 0.8953 |
| Vdss | 2.484 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.022 |
| Cyp1a2-sub | 0.11 |
| Cyp2c19-inh | 0.243 |
| Cyp2c19-sub | 0.924 |
| Cl | 0.943 |
| T12 | 0.288 |
| H-ht | 0.954 |
| Dili | 0.995 |
| Roa | 0.653 |
| Fdamdd | 0.967 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.416 |
| Bcf | 0.625 |
| Igc50 | 2.116 |
| Lc50 | 3.004 |
| Lc50dm | 3.804 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.537 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.4 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.684 |
| Sr-p53 | 0.303 |
| Vol | 351.01 |
| Dense | 1.077 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.741 |
| Fsp3 | 3.945 |
| Mce-18 | 0.611 |
| Natural product-likeness | 134 |
| Alarm nmr | -1.049 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |