| General Information | |
|---|---|
| ZINC ID | ZINC000045372893 |
| Molecular Weight (Da) | 395 |
| SMILES | CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2 |
| Molecular Formula | C20N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.952 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.271 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.65628981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.4 |
| Xlogp3 | 3.01 |
| Wlogp | 3.47 |
| Mlogp | 1.85 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.92 |
| Esol log s | -3.95 |
| Esol solubility (mg/ml) | 0.0442 |
| Esol solubility (mol/l) | 0.000112 |
| Esol class | Soluble |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 0.0143 |
| Ali solubility (mol/l) | 0.0000363 |
| Ali class | Moderately |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 0.00274 |
| Silicos-it solubility (mol/l) | 0.00000693 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.532 |
| Logd | 3.45 |
| Logp | 4.119 |
| F (20%) | 0.218 |
| F (30%) | 0.011 |
| Mdck | 3.07E-05 |
| Ppb | 0.9736 |
| Vdss | 0.894 |
| Fu | 0.0343 |
| Cyp1a2-inh | 0.272 |
| Cyp1a2-sub | 0.514 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.817 |
| Cl | 4.445 |
| T12 | 0.152 |
| H-ht | 0.49 |
| Dili | 0.915 |
| Roa | 0.118 |
| Fdamdd | 0.87 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.099 |
| Bcf | 0.704 |
| Igc50 | 3.033 |
| Lc50 | 3.562 |
| Lc50dm | 4.103 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.529 |
| Nr-aromatase | 0.818 |
| Nr-er | 0.369 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.856 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.14 |
| Vol | 393.924 |
| Dense | 1.001 |
| Flex | 0.3 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.833 |
| Synth | 2.569 |
| Fsp3 | 0.65 |
| Mce-18 | 52.182 |
| Natural product-likeness | -1.556 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |