| General Information | |
|---|---|
| ZINC ID | ZINC000068244518 |
| Molecular Weight (Da) | 422 |
| SMILES | CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21 |
| Molecular Formula | C20N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.652 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.542 |
| Activity (Ki) in nM | 4.786 |
| Polar Surface Area (PSA) | 109.91 |
| 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 | 0.37041014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.67 |
| Xlogp3 | 1.43 |
| Wlogp | 2.42 |
| Mlogp | 1.59 |
| Silicos-it log p | 0.75 |
| Consensus log p | 1.77 |
| Esol log s | -3.06 |
| Esol solubility (mg/ml) | 3.70E-01 |
| Esol solubility (mol/l) | 8.79E-04 |
| Esol class | Soluble |
| Ali log s | -3.34 |
| Ali solubility (mg/ml) | 1.91E-01 |
| Ali solubility (mol/l) | 4.54E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.98 |
| Silicos-it solubility (mg/ml) | 4.47E-02 |
| Silicos-it solubility (mol/l) | 1.06E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.86 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.809 |
| Logd | 1.615 |
| Logp | 1.479 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 8.84E-06 |
| Ppb | 0.4944 |
| Vdss | 1.925 |
| Fu | 0.6351 |
| Cyp1a2-inh | 0.011 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.039 |
| Cyp2c19-sub | 0.896 |
| Cl | 5.492 |
| T12 | 0.19 |
| H-ht | 0.803 |
| Dili | 0.987 |
| Roa | 0.376 |
| Fdamdd | 0.91 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.315 |
| Bcf | 0.043 |
| Igc50 | 2.11 |
| Lc50 | 2.727 |
| Lc50dm | 3.566 |
| Nr-ar | 0.707 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.175 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.034 |
| Sr-p53 | 0.005 |
| Vol | 415.488 |
| Dense | 1.014 |
| Flex | 17 |
| Nstereo | 0.471 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.765 |
| Fsp3 | 2.823 |
| Mce-18 | 0.6 |
| Natural product-likeness | 52.5 |
| Alarm nmr | -1.59 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |