| General Information | |
|---|---|
| ZINC ID | ZINC000003378649 |
| Molecular Weight (Da) | 336 |
| SMILES | O=C(O)c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12 |
| Molecular Formula | C17N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.03 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.482 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 117.06 |
| 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 | 0.90805798 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.21 |
| Xlogp3 | 2.95 |
| Wlogp | 3.34 |
| Mlogp | 2.76 |
| Silicos-it log p | 3.28 |
| Consensus log p | 2.91 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 2.64E-02 |
| Esol solubility (mol/l) | 7.84E-05 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 2.86E-03 |
| Ali solubility (mol/l) | 8.50E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 2.04E-04 |
| Silicos-it solubility (mol/l) | 6.07E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.26 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.344 |
| Logd | 2.834 |
| Logp | 3.327 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 1.13E-05 |
| Ppb | 0.9903 |
| Vdss | 0.29 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.381 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.198 |
| Cyp2c19-sub | 0.052 |
| Cl | 1.56 |
| T12 | 0.538 |
| H-ht | 0.626 |
| Dili | 0.992 |
| Roa | 0.248 |
| Fdamdd | 0.034 |
| Skinsen | 0.881 |
| Ec | 0.003 |
| Ei | 0.363 |
| Respiratory | 0.983 |
| Bcf | 0.348 |
| Igc50 | 2.933 |
| Lc50 | 4.233 |
| Lc50dm | 4.512 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.54 |
| Nr-er | 0.183 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.409 |
| Sr-p53 | 0.342 |
| Vol | 322.074 |
| Dense | 1.043 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.554 |
| Fsp3 | 2.288 |
| Mce-18 | 0.059 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.315 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |