| General Information | |
|---|---|
| ZINC ID | ZINC000205099372 |
| Molecular Weight (Da) | 430 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)N3CCOCC3)c2n1 |
| Molecular Formula | C22N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.108 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.449 |
| Activity (Ki) in nM | 91.201 |
| Polar Surface Area (PSA) | 122.23 |
| 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 | 0.89640343 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.32 |
| Xlogp3 | 2.61 |
| Wlogp | 2.91 |
| Mlogp | 2.24 |
| Silicos-it log p | 2.63 |
| Consensus log p | 2.74 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 2.28E-02 |
| Esol solubility (mol/l) | 5.29E-05 |
| Esol class | Moderately |
| Ali log s | -4.83 |
| Ali solubility (mg/ml) | 6.42E-03 |
| Ali solubility (mol/l) | 1.49E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.95E-04 |
| Silicos-it solubility (mol/l) | 6.85E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.604 |
| Logd | 3.302 |
| Logp | 3.593 |
| F (20%) | 0.071 |
| F (30%) | 0.686 |
| Mdck | 3.06E-05 |
| Ppb | 0.9783 |
| Vdss | 0.418 |
| Fu | 0.0321 |
| Cyp1a2-inh | 0.767 |
| Cyp1a2-sub | 0.42 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.254 |
| Cl | 6.6 |
| T12 | 0.45 |
| H-ht | 0.931 |
| Dili | 0.978 |
| Roa | 0.177 |
| Fdamdd | 0.758 |
| Skinsen | 0.761 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.9 |
| Bcf | 1.068 |
| Igc50 | 2.903 |
| Lc50 | 4.445 |
| Lc50dm | 4.191 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.102 |
| Nr-ahr | 0.496 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.707 |
| Sr-p53 | 0.896 |
| Vol | 416.718 |
| Dense | 1.032 |
| Flex | 29 |
| Nstereo | 0.172 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.459 |
| Fsp3 | 2.713 |
| Mce-18 | 0.227 |
| Natural product-likeness | 57.407 |
| Alarm nmr | -1.793 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |