| General Information | |
|---|---|
| ZINC ID | ZINC000040403859 |
| Molecular Weight (Da) | 364 |
| SMILES | Cc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C17N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.463 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 1.929 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 96.56 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09165215 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 2.63 |
| Xlogp3 | 2.49 |
| Wlogp | 2.8 |
| Mlogp | 1.45 |
| Silicos-it log p | 2.47 |
| Consensus log p | 2.37 |
| Esol log s | -3.73 |
| Esol solubility (mg/ml) | 0.0679 |
| Esol solubility (mol/l) | 0.000186 |
| Esol class | Soluble |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 0.0251 |
| Ali solubility (mol/l) | 0.0000687 |
| Ali class | Moderately |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 0.00333 |
| Silicos-it solubility (mol/l) | 0.00000914 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.629 |
| Logd | 3.061 |
| Logp | 3.287 |
| F (20%) | 0.338 |
| F (30%) | 0.006 |
| Mdck | 1.93E-05 |
| Ppb | 0.9669 |
| Vdss | 0.841 |
| Fu | 0.0576 |
| Cyp1a2-inh | 0.557 |
| Cyp1a2-sub | 0.244 |
| Cyp2c19-inh | 0.632 |
| Cyp2c19-sub | 0.072 |
| Cl | 5.412 |
| T12 | 0.215 |
| H-ht | 0.535 |
| Dili | 0.99 |
| Roa | 0.113 |
| Fdamdd | 0.14 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.856 |
| Bcf | 0.214 |
| Igc50 | 2.285 |
| Lc50 | 3.003 |
| Lc50dm | 4.109 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.348 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.508 |
| Sr-p53 | 0.011 |
| Vol | 352.603 |
| Dense | 1.033 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.901 |
| Synth | 2.509 |
| Fsp3 | 0.529 |
| Mce-18 | 48.462 |
| Natural product-likeness | -2.129 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |