| General Information | |
|---|---|
| ZINC ID | ZINC000084618688 |
| Molecular Weight (Da) | 434 |
| SMILES | CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C20Cl1N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.051 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.132 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 114.51 |
| 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 | 0.66828751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.49 |
| Xlogp3 | 2.47 |
| Wlogp | 3.01 |
| Mlogp | 0.94 |
| Silicos-it log p | 3.67 |
| Consensus log p | 2.71 |
| Esol log s | -3.98 |
| Esol solubility (mg/ml) | 0.0452 |
| Esol solubility (mol/l) | 0.000104 |
| Esol class | Soluble |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 0.0131 |
| Ali solubility (mol/l) | 0.0000303 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.0016 |
| Silicos-it solubility (mol/l) | 0.0000037 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.613 |
| Logd | 2.551 |
| Logp | 2.265 |
| F (20%) | 0.011 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 89.81% |
| Vdss | 3.203 |
| Fu | 8.51% |
| Cyp1a2-inh | 0.829 |
| Cyp1a2-sub | 0.694 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.131 |
| Cl | 11.452 |
| T12 | 0.081 |
| H-ht | 0.965 |
| Dili | 0.75 |
| Roa | 0.239 |
| Fdamdd | 0.804 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.955 |
| Bcf | 1.147 |
| Igc50 | 2.517 |
| Lc50 | 3.209 |
| Lc50dm | 3.966 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.784 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.151 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.298 |
| Sr-mmp | 0.376 |
| Sr-p53 | 0.05 |
| Vol | 408.079 |
| Dense | 1.061 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.618 |
| Synth | 3.052 |
| Fsp3 | 0.45 |
| Mce-18 | 51.586 |
| Natural product-likeness | -1.626 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |