| General Information | |
|---|---|
| ZINC ID | ZINC000218516217 |
| Molecular Weight (Da) | 457 |
| SMILES | O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1 |
| Molecular Formula | C18Cl1N4O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.292 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 3.181 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 136.3 |
| 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 | 1.03857851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.14 |
| Xlogp3 | 2.09 |
| Wlogp | 2.72 |
| Mlogp | 1.96 |
| Silicos-it log p | 2.06 |
| Consensus log p | 2.19 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 5.89E-02 |
| Esol solubility (mol/l) | 1.29E-04 |
| Esol class | Soluble |
| Ali log s | -4.58 |
| Ali solubility (mg/ml) | 1.20E-02 |
| Ali solubility (mol/l) | 2.62E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.27 |
| Silicos-it solubility (mg/ml) | 2.47E-02 |
| Silicos-it solubility (mol/l) | 5.40E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.889 |
| Logd | 1.9 |
| Logp | 1.979 |
| F (20%) | 0.005 |
| F (30%) | 0.304 |
| Mdck | 1.34E-05 |
| Ppb | 0.6973 |
| Vdss | 0.918 |
| Fu | 0.3194 |
| Cyp1a2-inh | 0.266 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.653 |
| Cl | 4.114 |
| T12 | 0.884 |
| H-ht | 0.989 |
| Dili | 0.985 |
| Roa | 0.662 |
| Fdamdd | 0.269 |
| Skinsen | 0.301 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.448 |
| Bcf | 0.205 |
| Igc50 | 2.406 |
| Lc50 | 3.023 |
| Lc50dm | 4.443 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.662 |
| Nr-aromatase | 0.463 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.469 |
| Sr-are | 0.831 |
| Sr-atad5 | 0.095 |
| Sr-hse | 0.158 |
| Sr-mmp | 0.361 |
| Sr-p53 | 0.655 |
| Vol | 401.217 |
| Dense | 1.137 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.708 |
| Fsp3 | 3.65 |
| Mce-18 | 0.5 |
| Natural product-likeness | 88 |
| Alarm nmr | -1.755 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |