| General Information | |
|---|---|
| ZINC ID | ZINC000071317420 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(Nc1nc(-c2ccccc2)cs1)N1CCCN(C(=O)C2CCOCC2)CC1 |
| Molecular Formula | C21N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.181 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.547 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 103.01 |
| 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 | 0.91012066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.32 |
| Xlogp3 | 2.07 |
| Wlogp | 2.35 |
| Mlogp | 1.29 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.38 |
| Esol log s | -3.6 |
| Esol solubility (mg/ml) | 1.04E-01 |
| Esol solubility (mol/l) | 2.52E-04 |
| Esol class | Soluble |
| Ali log s | -3.86 |
| Ali solubility (mg/ml) | 5.69E-02 |
| Ali solubility (mol/l) | 1.37E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.63 |
| Silicos-it solubility (mg/ml) | 9.76E-03 |
| Silicos-it solubility (mol/l) | 2.36E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.36 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.673 |
| Logd | 2.542 |
| Logp | 2.561 |
| F (20%) | 0.017 |
| F (30%) | 0.753 |
| Mdck | 3.34E-05 |
| Ppb | 0.5948 |
| Vdss | 0.709 |
| Fu | 0.242 |
| Cyp1a2-inh | 0.478 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.326 |
| Cl | 6.288 |
| T12 | 0.473 |
| H-ht | 0.964 |
| Dili | 0.925 |
| Roa | 0.955 |
| Fdamdd | 0.074 |
| Skinsen | 0.341 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.187 |
| Bcf | 0.358 |
| Igc50 | 2.143 |
| Lc50 | 2.856 |
| Lc50dm | 4.947 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.359 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.445 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.261 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.57 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.404 |
| Sr-p53 | 0.106 |
| Vol | 407.958 |
| Dense | 1.015 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.821 |
| Fsp3 | 2.854 |
| Mce-18 | 0.476 |
| Natural product-likeness | 52.903 |
| Alarm nmr | -1.328 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |