| General Information | |
|---|---|
| ZINC ID | ZINC000002622402 |
| Molecular Weight (Da) | 352 |
| SMILES | CC(=O)N1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1 |
| Molecular Formula | C19N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.886 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 2.969 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 77.57 |
| 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 | 1.08937704 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.36 |
| Xlogp3 | 3.34 |
| Wlogp | 2.57 |
| Mlogp | 2.47 |
| Silicos-it log p | 3.99 |
| Consensus log p | 3.15 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 1.48E-02 |
| Esol solubility (mol/l) | 4.21E-05 |
| Esol class | Moderately |
| Ali log s | -4.65 |
| Ali solubility (mg/ml) | 7.96E-03 |
| Ali solubility (mol/l) | 2.26E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.58 |
| Silicos-it solubility (mg/ml) | 9.31E-04 |
| Silicos-it solubility (mol/l) | 2.64E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.921 |
| Logd | 3.284 |
| Logp | 3.795 |
| F (20%) | 0.065 |
| F (30%) | 0.739 |
| Mdck | 2.37E-05 |
| Ppb | 0.9562 |
| Vdss | 1.094 |
| Fu | 0.0514 |
| Cyp1a2-inh | 0.766 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.394 |
| Cl | 3.765 |
| T12 | 0.123 |
| H-ht | 0.983 |
| Dili | 0.924 |
| Roa | 0.793 |
| Fdamdd | 0.131 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.808 |
| Bcf | 1.281 |
| Igc50 | 2.714 |
| Lc50 | 3.862 |
| Lc50dm | 4.749 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.886 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.353 |
| Nr-ppar-gamma | 0.819 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.976 |
| Sr-hse | 0.518 |
| Sr-mmp | 0.654 |
| Sr-p53 | 0.935 |
| Vol | 353.149 |
| Dense | 0.997 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.71 |
| Fsp3 | 2.228 |
| Mce-18 | 0.316 |
| Natural product-likeness | 48.72 |
| Alarm nmr | -1.883 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |