| General Information | |
|---|---|
| ZINC ID | ZINC000045338809 |
| Molecular Weight (Da) | 368 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CC[C@H](O)C2)c1 |
| Molecular Formula | C18N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.336 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 2.413 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 95.09 |
| 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 | 0.63919723 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 2.97 |
| Xlogp3 | 2.25 |
| Wlogp | 2.94 |
| Mlogp | 1.39 |
| Silicos-it log p | 2.03 |
| Consensus log p | 2.32 |
| Esol log s | -3.32 |
| Esol solubility (mg/ml) | 1.75E-01 |
| Esol solubility (mol/l) | 4.75E-04 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 4.83E-02 |
| Ali solubility (mol/l) | 1.31E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.3 |
| Silicos-it solubility (mg/ml) | 1.85E-02 |
| Silicos-it solubility (mol/l) | 5.01E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.95 |
| 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 | 1 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.286 |
| Logd | 3.073 |
| Logp | 3.292 |
| F (20%) | 0.77 |
| F (30%) | 0.004 |
| Mdck | 2.02E-05 |
| Ppb | 0.9733 |
| Vdss | 0.775 |
| Fu | 0.0633 |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.435 |
| Cyp2c19-sub | 0.917 |
| Cl | 9.602 |
| T12 | 0.164 |
| H-ht | 0.351 |
| Dili | 0.86 |
| Roa | 0.091 |
| Fdamdd | 0.947 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.86 |
| Bcf | 0.548 |
| Igc50 | 2.598 |
| Lc50 | 3.09 |
| Lc50dm | 4.035 |
| Nr-ar | 0.07 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.356 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.129 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.026 |
| Vol | 367.889 |
| Dense | 1.001 |
| Flex | 14 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.836 |
| Fsp3 | 2.924 |
| Mce-18 | 0.611 |
| Natural product-likeness | 62.241 |
| Alarm nmr | -1.479 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |