| General Information | |
|---|---|
| ZINC ID | ZINC000043073905 |
| Molecular Weight (Da) | 389 |
| SMILES | CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1cccnc1)C2 |
| Molecular Formula | C20N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.008 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.385 |
| Activity (Ki) in nM | 24.547 |
| Polar Surface Area (PSA) | 76.47 |
| 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 | 0.74107015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.01 |
| Xlogp3 | 2.39 |
| Wlogp | 3.51 |
| Mlogp | 1.46 |
| Silicos-it log p | 2.56 |
| Consensus log p | 2.59 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 8.50E-02 |
| Esol solubility (mol/l) | 2.19E-04 |
| Esol class | Soluble |
| Ali log s | -3.64 |
| Ali solubility (mg/ml) | 8.96E-02 |
| Ali solubility (mol/l) | 2.31E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 2.47E-03 |
| Silicos-it solubility (mol/l) | 6.35E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.97 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.926 |
| Logd | 2.808 |
| Logp | 2.839 |
| F (20%) | 0.021 |
| F (30%) | 0.011 |
| Mdck | 2.34E-05 |
| Ppb | 0.9009 |
| Vdss | 1.39 |
| Fu | 0.1428 |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.16 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.605 |
| Cl | 11.073 |
| T12 | 0.562 |
| H-ht | 0.915 |
| Dili | 0.975 |
| Roa | 0.386 |
| Fdamdd | 0.921 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.906 |
| Bcf | 1.252 |
| Igc50 | 3.056 |
| Lc50 | 4.23 |
| Lc50dm | 3.575 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.065 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.688 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.255 |
| Sr-mmp | 0.31 |
| Sr-p53 | 0.011 |
| Vol | 387.145 |
| Dense | 1.003 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.79 |
| Fsp3 | 2.854 |
| Mce-18 | 0.6 |
| Natural product-likeness | 59.375 |
| Alarm nmr | -1.609 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |