| General Information | |
|---|---|
| ZINC ID | ZINC000066111972 |
| Molecular Weight (Da) | 447 |
| SMILES | OC[C@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C22Cl1N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.524 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.26 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 91.65 |
| 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 | 0.494 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.05 |
| Xlogp3 | 3.4 |
| Wlogp | 3.66 |
| Mlogp | 1.84 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.53 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00886 |
| Esol solubility (mol/l) | 0.0000198 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00443 |
| Ali solubility (mol/l) | 0.00000991 |
| Ali class | Moderately |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 0.000802 |
| Silicos-it solubility (mol/l) | 0.00000179 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.61 |
| 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 | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.177 |
| Logd | 3.354 |
| Logp | 3.796 |
| F (20%) | 0.021 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 91.75% |
| Vdss | 3.086 |
| Fu | 5.12% |
| Cyp1a2-inh | 0.636 |
| Cyp1a2-sub | 0.565 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.069 |
| Cl | 8.017 |
| T12 | 0.05 |
| H-ht | 0.992 |
| Dili | 0.526 |
| Roa | 0.386 |
| Fdamdd | 0.907 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.753 |
| Bcf | 1.364 |
| Igc50 | 3.08 |
| Lc50 | 3.378 |
| Lc50dm | 3.899 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.845 |
| Nr-aromatase | 0.382 |
| Nr-er | 0.115 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.899 |
| Sr-mmp | 0.558 |
| Sr-p53 | 0.124 |
| Vol | 425.755 |
| Dense | 1.048 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.614 |
| Synth | 3.481 |
| Fsp3 | 0.545 |
| Mce-18 | 88.235 |
| Natural product-likeness | -1.219 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |