| General Information | |
|---|---|
| ZINC ID | ZINC000082151597 |
| Molecular Weight (Da) | 436 |
| SMILES | CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCO)ccc32)CC1 |
| Molecular Formula | C22N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.276 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 2.311 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 100.88 |
| 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 | 0.73896563 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 2.97 |
| Xlogp3 | 2.23 |
| Wlogp | 3.45 |
| Mlogp | 2.01 |
| Silicos-it log p | 2.7 |
| Consensus log p | 2.67 |
| Esol log s | -3.64 |
| Esol solubility (mg/ml) | 9.99E-02 |
| Esol solubility (mol/l) | 2.29E-04 |
| Esol class | Soluble |
| Ali log s | -3.98 |
| Ali solubility (mg/ml) | 4.52E-02 |
| Ali solubility (mol/l) | 1.04E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 4.51E-03 |
| Silicos-it solubility (mol/l) | 1.04E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.37 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.926 |
| Logd | 1.357 |
| Logp | 1.592 |
| F (20%) | 0.065 |
| F (30%) | 0.017 |
| Mdck | 1.38E-05 |
| Ppb | 0.6007 |
| Vdss | 1.134 |
| Fu | 0.5509 |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.256 |
| Cyp2c19-inh | 0.139 |
| Cyp2c19-sub | 0.637 |
| Cl | 3.079 |
| T12 | 0.219 |
| H-ht | 0.952 |
| Dili | 0.849 |
| Roa | 0.394 |
| Fdamdd | 0.906 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.274 |
| Bcf | 0.472 |
| Igc50 | 2.275 |
| Lc50 | 2.873 |
| Lc50dm | 3.329 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.303 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.697 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.254 |
| Sr-p53 | 0.059 |
| Vol | 436.877 |
| Dense | 0.996 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.753 |
| Fsp3 | 2.631 |
| Mce-18 | 0.636 |
| Natural product-likeness | 52.389 |
| Alarm nmr | -1.522 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |