| General Information | |
|---|---|
| ZINC ID | ZINC000029038095 |
| Molecular Weight (Da) | 455 |
| SMILES | Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCS(=O)(=O)CC1 |
| Molecular Formula | C21N2O5S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.083 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 2.293 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 108.59 |
| 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 | 0.71464896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.65 |
| Xlogp3 | 2.45 |
| Wlogp | 3.47 |
| Mlogp | 1.93 |
| Silicos-it log p | 1.47 |
| Consensus log p | 2.39 |
| Esol log s | -4.09 |
| Esol solubility (mg/ml) | 3.73E-02 |
| Esol solubility (mol/l) | 8.20E-05 |
| Esol class | Moderately |
| Ali log s | -4.37 |
| Ali solubility (mg/ml) | 1.92E-02 |
| Ali solubility (mol/l) | 4.23E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.27 |
| Silicos-it solubility (mg/ml) | 2.43E-02 |
| Silicos-it solubility (mol/l) | 5.35E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.33 |
| 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 | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.441 |
| Logd | 2.297 |
| Logp | 2.219 |
| F (20%) | 0.964 |
| F (30%) | 0.625 |
| Mdck | 1.23E-05 |
| Ppb | 0.9016 |
| Vdss | 0.889 |
| Fu | 0.0729 |
| Cyp1a2-inh | 0.057 |
| Cyp1a2-sub | 0.579 |
| Cyp2c19-inh | 0.202 |
| Cyp2c19-sub | 0.819 |
| Cl | 3.877 |
| T12 | 0.211 |
| H-ht | 0.918 |
| Dili | 0.973 |
| Roa | 0.018 |
| Fdamdd | 0.358 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.09 |
| Bcf | 0.235 |
| Igc50 | 3.711 |
| Lc50 | 4.336 |
| Lc50dm | 3.858 |
| Nr-ar | 0.193 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.46 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.626 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.181 |
| Sr-p53 | 0.083 |
| Vol | 429.963 |
| Dense | 1.056 |
| Flex | 28 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.697 |
| Fsp3 | 3.223 |
| Mce-18 | 0.667 |
| Natural product-likeness | 97.314 |
| Alarm nmr | -1.739 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |