| General Information | |
|---|---|
| ZINC ID | ZINC000115888756 |
| Molecular Weight (Da) | 423 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC(C)(C)O |
| Molecular Formula | C20N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.981 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 2.446 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 126.9 |
| 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 | 0.32661399 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.32 |
| Xlogp3 | 1.33 |
| Wlogp | 2.63 |
| Mlogp | 1.59 |
| Silicos-it log p | 1.04 |
| Consensus log p | 1.78 |
| Esol log s | -3.07 |
| Esol solubility (mg/ml) | 3.64E-01 |
| Esol solubility (mol/l) | 8.60E-04 |
| Esol class | Soluble |
| Ali log s | -3.6 |
| Ali solubility (mg/ml) | 1.07E-01 |
| Ali solubility (mol/l) | 2.53E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.71 |
| Silicos-it solubility (mg/ml) | 8.32E-02 |
| Silicos-it solubility (mol/l) | 1.97E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.93 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.744 |
| Logd | 1.603 |
| Logp | 1.591 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 3.81E-05 |
| Ppb | 0.5069 |
| Vdss | 1.153 |
| Fu | 0.6512 |
| Cyp1a2-inh | 0.017 |
| Cyp1a2-sub | 0.078 |
| Cyp2c19-inh | 0.113 |
| Cyp2c19-sub | 0.472 |
| Cl | 4.03 |
| T12 | 0.219 |
| H-ht | 0.883 |
| Dili | 0.988 |
| Roa | 0.092 |
| Fdamdd | 0.906 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.028 |
| Bcf | 0.043 |
| Igc50 | 1.906 |
| Lc50 | 2.202 |
| Lc50dm | 3.034 |
| Nr-ar | 0.553 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.105 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.141 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.438 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.378 |
| Sr-p53 | 0.01 |
| Vol | 413.281 |
| Dense | 1.022 |
| Flex | 17 |
| Nstereo | 0.412 |
| 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 | 0.763 |
| Fsp3 | 2.954 |
| Mce-18 | 0.6 |
| Natural product-likeness | 56.875 |
| Alarm nmr | -1.106 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |