| General Information | |
|---|---|
| ZINC ID | ZINC000299830794 |
| Molecular Weight (Da) | 449 |
| SMILES | Cc1csc2c1-c1c(c(C(=O)NN3CCOCC3)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C20Cl2N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.633 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.237 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 87.63 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.73570042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.31 |
| Xlogp3 | 4.36 |
| Wlogp | 3.72 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.84 |
| Consensus log p | 3.93 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00137 |
| Esol solubility (mol/l) | 0.00000304 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000545 |
| Ali solubility (mol/l) | 0.00000121 |
| Ali class | Moderately |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000967 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 2 |
| Synthetic accessibility | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.236 |
| Logd | 4.013 |
| Logp | 3.771 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.95E-05 |
| Ppb | 0.9909 |
| Vdss | 1.045 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.603 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.908 |
| Cl | 10.098 |
| T12 | 0.066 |
| H-ht | 0.951 |
| Dili | 0.973 |
| Roa | 0.483 |
| Fdamdd | 0.107 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.879 |
| Bcf | 1.537 |
| Igc50 | 3.794 |
| Lc50 | 6.195 |
| Lc50dm | 4.702 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.103 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.861 |
| Nr-er-lbd | 0.648 |
| Nr-ppar-gamma | 0.757 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.18 |
| Sr-hse | 0.519 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.952 |
| Vol | 401.101 |
| Dense | 1.117 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.512 |
| Synth | 3.025 |
| Fsp3 | 0.3 |
| Mce-18 | 64.385 |
| Natural product-likeness | -1.786 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |