| General Information | |
|---|---|
| ZINC ID | ZINC000066111974 |
| Molecular Weight (Da) | 461 |
| SMILES | O=C(O)[C@@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C22Cl1N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.392 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.362 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 108.72 |
| 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 | 0.77770739 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.63 |
| Xlogp3 | 1.36 |
| Wlogp | 3.76 |
| Mlogp | 1.78 |
| Silicos-it log p | 4.24 |
| Consensus log p | 2.95 |
| Esol log s | -3.49 |
| Esol solubility (mg/ml) | 0.148 |
| Esol solubility (mol/l) | 0.000321 |
| Esol class | Soluble |
| Ali log s | -3.25 |
| Ali solubility (mg/ml) | 0.262 |
| Ali solubility (mol/l) | 0.000568 |
| Ali class | Soluble |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00244 |
| Silicos-it solubility (mol/l) | 0.0000053 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.15 |
| 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 | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.448 |
| Logd | 2.601 |
| Logp | 2.501 |
| F (20%) | 0.234 |
| F (30%) | 0.054 |
| Mdck | - |
| Ppb | 95.02% |
| Vdss | 1.596 |
| Fu | 5.59% |
| Cyp1a2-inh | 0.386 |
| Cyp1a2-sub | 0.398 |
| Cyp2c19-inh | 0.628 |
| Cyp2c19-sub | 0.1 |
| Cl | 5.301 |
| T12 | 0.205 |
| H-ht | 0.977 |
| Dili | 0.953 |
| Roa | 0.415 |
| Fdamdd | 0.936 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.844 |
| Bcf | 0.386 |
| Igc50 | 2.88 |
| Lc50 | 3.823 |
| Lc50dm | 3.763 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.86 |
| Nr-aromatase | 0.088 |
| Nr-er | 0.127 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.366 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.754 |
| Sr-mmp | 0.416 |
| Sr-p53 | 0.471 |
| Vol | 431.908 |
| Dense | 1.065 |
| Flex | 0.222 |
| 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 | 0.591 |
| Synth | 3.452 |
| Fsp3 | 0.5 |
| Mce-18 | 92.182 |
| Natural product-likeness | -1.181 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |