| General Information | |
|---|---|
| ZINC ID | ZINC000035269148 |
| Molecular Weight (Da) | 417 |
| SMILES | O=S(=O)(c1ccc(Cl)cc1)c1cnc2c(NCC3CCOCC3)cccc2c1 |
| Molecular Formula | C21Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.803 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.011 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 76.67 |
| 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 | 0.89641839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.33 |
| Xlogp3 | 4.19 |
| Wlogp | 5.45 |
| Mlogp | 3.16 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.03 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.90E-03 |
| Esol solubility (mol/l) | 6.96E-06 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 1.29E-03 |
| Ali solubility (mol/l) | 3.10E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 3.98E-06 |
| Silicos-it solubility (mol/l) | 9.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| 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 | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.83 |
| Logd | 3.565 |
| Logp | 4.648 |
| F (20%) | 0.001 |
| F (30%) | 0.4 |
| Mdck | 2.12E-05 |
| Ppb | 0.9766 |
| Vdss | 0.759 |
| Fu | 0.0116 |
| Cyp1a2-inh | 0.326 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.576 |
| Cl | 2.448 |
| T12 | 0.041 |
| H-ht | 0.934 |
| Dili | 0.983 |
| Roa | 0.159 |
| Fdamdd | 0.905 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.028 |
| Bcf | 0.587 |
| Igc50 | 3.834 |
| Lc50 | 3.682 |
| Lc50dm | 4.505 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.696 |
| Nr-aromatase | 0.664 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.467 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.853 |
| Sr-p53 | 0.029 |
| Vol | 398.539 |
| Dense | 1.044 |
| Flex | 25 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.66 |
| Fsp3 | 2.376 |
| Mce-18 | 0.286 |
| Natural product-likeness | 52.148 |
| Alarm nmr | -1.381 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |