| General Information | |
|---|---|
| ZINC ID | ZINC000049678101 |
| Molecular Weight (Da) | 571 |
| SMILES | CN1CCC(N/C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 |
| Molecular Formula | C28Cl2N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.097 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 5.482 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 0.867 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.45 |
| Xlogp3 | 6.5 |
| Wlogp | 5.16 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.69 |
| Consensus log p | 5.06 |
| Esol log s | -7.36 |
| Esol solubility (mg/ml) | 0.0000249 |
| Esol solubility (mol/l) | 4.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000456 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.32 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 4.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.895 |
| Logd | 2.853 |
| Logp | 4.75 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 2.272 |
| Fu | 5.25% |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.616 |
| Cyp2c19-sub | 0.979 |
| Cl | 0.784 |
| T12 | 0.009 |
| H-ht | 0.769 |
| Dili | 0.974 |
| Roa | 0.324 |
| Fdamdd | 0.911 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.856 |
| Bcf | 0.834 |
| Igc50 | 4.502 |
| Lc50 | 4.93 |
| Lc50dm | 4.626 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.306 |
| Nr-ahr | 0.061 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.583 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.845 |
| Sr-p53 | 0.052 |
| Vol | 542.556 |
| Dense | 1.049 |
| Flex | 0.219 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.337 |
| Synth | 3.304 |
| Fsp3 | 0.286 |
| Mce-18 | 98.278 |
| Natural product-likeness | -0.751 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |