| General Information | |
|---|---|
| ZINC ID | ZINC000066099172 |
| Molecular Weight (Da) | 468 |
| SMILES | CN(C)S(=O)(=O)N(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1 |
| Molecular Formula | C20Cl1N5O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.669 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 1.393 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 102.08 |
| 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 | 0.503 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.9 |
| Xlogp3 | 2.07 |
| Wlogp | 3.94 |
| Mlogp | 1.73 |
| Silicos-it log p | 1.35 |
| Consensus log p | 2.6 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 0.0566 |
| Esol solubility (mol/l) | 0.000121 |
| Esol class | Soluble |
| Ali log s | -3.84 |
| Ali solubility (mg/ml) | 0.0672 |
| Ali solubility (mol/l) | 0.000144 |
| Ali class | Soluble |
| Silicos-it logsw | -5.38 |
| Silicos-it solubility (mg/ml) | 0.00193 |
| Silicos-it solubility (mol/l) | 0.00000413 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.68 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.959 |
| Logd | 3.2 |
| Logp | 2.82 |
| F (20%) | 0.026 |
| F (30%) | 0.073 |
| Mdck | - |
| Ppb | 97.61% |
| Vdss | 0.423 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.807 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.53 |
| Cl | 9.949 |
| T12 | 0.065 |
| H-ht | 0.971 |
| Dili | 0.995 |
| Roa | 0.153 |
| Fdamdd | 0.804 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.971 |
| Bcf | 1.725 |
| Igc50 | 4.436 |
| Lc50 | 4.765 |
| Lc50dm | 4.134 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.989 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.433 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.978 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.932 |
| Vol | 428.296 |
| Dense | 1.091 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.53 |
| Synth | 2.962 |
| Fsp3 | 0.5 |
| Mce-18 | 58.333 |
| Natural product-likeness | -1.728 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |