| General Information | |
|---|---|
| ZINC ID | ZINC000059278358 |
| Molecular Weight (Da) | 398 |
| SMILES | O=C(C1CCOCC1)N1CCCN(c2nc(C(F)(F)F)c(Cl)s2)CC1 |
| Molecular Formula | C15Cl1F3N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.582 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 2.69 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 73.91 |
| 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 | 0.96886861 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 2.98 |
| Xlogp3 | 3.23 |
| Wlogp | 3.67 |
| Mlogp | 2.16 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.19 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 2.37E-02 |
| Esol solubility (mol/l) | 5.95E-05 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 1.40E-02 |
| Ali solubility (mol/l) | 3.51E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.63 |
| Silicos-it solubility (mg/ml) | 9.37E-02 |
| Silicos-it solubility (mol/l) | 2.36E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.971 |
| Logd | 3.082 |
| Logp | 3.534 |
| F (20%) | 0.019 |
| F (30%) | 0.005 |
| Mdck | 1.28E-05 |
| Ppb | 0.737 |
| Vdss | 0.927 |
| Fu | 0.1414 |
| Cyp1a2-inh | 0.654 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.72 |
| Cl | 5.506 |
| T12 | 0.047 |
| H-ht | 0.915 |
| Dili | 0.624 |
| Roa | 0.959 |
| Fdamdd | 0.749 |
| Skinsen | 0.259 |
| Ec | 0.004 |
| Ei | 0.013 |
| Respiratory | 0.935 |
| Bcf | 1.167 |
| Igc50 | 2.598 |
| Lc50 | 3.978 |
| Lc50dm | 5.162 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.336 |
| Nr-aromatase | 0.644 |
| Nr-er | 0.569 |
| Nr-er-lbd | 0.111 |
| Nr-ppar-gamma | 0.833 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.228 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.305 |
| Sr-p53 | 0.799 |
| Vol | 336.911 |
| Dense | 1.179 |
| Flex | 19 |
| Nstereo | 0.211 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.768 |
| Fsp3 | 2.718 |
| Mce-18 | 0.733 |
| Natural product-likeness | 52.615 |
| Alarm nmr | -1.843 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |