| General Information | |
|---|---|
| ZINC ID | ZINC000059276900 |
| Molecular Weight (Da) | 440 |
| SMILES | FC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1 |
| Molecular Formula | C19Cl1F3N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.291 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.081 |
| Activity (Ki) in nM | 30.2 |
| Polar Surface Area (PSA) | 73.39 |
| 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 | 1.0952667 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.61 |
| Xlogp3 | 5.6 |
| Wlogp | 5.38 |
| Mlogp | 3.6 |
| Silicos-it log p | 4.92 |
| Consensus log p | 4.62 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 2.39E-04 |
| Esol solubility (mol/l) | 5.43E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 5.49E-05 |
| Ali solubility (mol/l) | 1.25E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 4.09E-05 |
| Silicos-it solubility (mol/l) | 9.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.619 |
| Logd | 4.489 |
| Logp | 5.466 |
| F (20%) | 0.002 |
| F (30%) | 0.068 |
| Mdck | 1.52E-05 |
| Ppb | 0.9888 |
| Vdss | 3.366 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.58 |
| Cyp1a2-sub | 0.746 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.077 |
| Cl | 4.546 |
| T12 | 0.015 |
| H-ht | 0.99 |
| Dili | 0.953 |
| Roa | 0.879 |
| Fdamdd | 0.887 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.624 |
| Bcf | 1.716 |
| Igc50 | 4.222 |
| Lc50 | 5.509 |
| Lc50dm | 6.004 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.916 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.681 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.298 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.36 |
| Sr-hse | 0.697 |
| Sr-mmp | 0.639 |
| Sr-p53 | 0.897 |
| Vol | 388.769 |
| Dense | 1.129 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0 |
| Synth | 0.575 |
| Fsp3 | 2.482 |
| Mce-18 | 0.316 |
| Natural product-likeness | 55.2 |
| Alarm nmr | -2.084 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |