| General Information | |
|---|---|
| ZINC ID | ZINC000040899989 |
| Molecular Weight (Da) | 379 |
| SMILES | Cc1ccc(-c2nnn(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C17N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.134 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.459 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 98.59 |
| 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 | 0.75396102 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.48 |
| Xlogp3 | 2.58 |
| Wlogp | 2.42 |
| Mlogp | 1.88 |
| Silicos-it log p | 1.26 |
| Consensus log p | 2.32 |
| Esol log s | -3.8 |
| Esol solubility (mg/ml) | 0.06 |
| Esol solubility (mol/l) | 0.000158 |
| Esol class | Soluble |
| Ali log s | -4.3 |
| Ali solubility (mg/ml) | 0.0191 |
| Ali solubility (mol/l) | 0.0000503 |
| Ali class | Moderately |
| Silicos-it logsw | -4.24 |
| Silicos-it solubility (mg/ml) | 0.0221 |
| Silicos-it solubility (mol/l) | 0.0000582 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.063 |
| Logd | 3.301 |
| Logp | 3.479 |
| F (20%) | 0.993 |
| F (30%) | 0.981 |
| Mdck | - |
| Ppb | 97.33% |
| Vdss | 0.895 |
| Fu | 3.85% |
| Cyp1a2-inh | 0.163 |
| Cyp1a2-sub | 0.081 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.8 |
| Cl | 11.296 |
| T12 | 0.073 |
| H-ht | 0.664 |
| Dili | 0.993 |
| Roa | 0.807 |
| Fdamdd | 0.17 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.036 |
| Bcf | 0.6 |
| Igc50 | 2.615 |
| Lc50 | 3.193 |
| Lc50dm | 4.171 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.561 |
| Sr-p53 | 0.003 |
| Vol | 363.6 |
| Dense | 1.043 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.803 |
| Synth | 2.555 |
| Fsp3 | 0.588 |
| Mce-18 | 48.222 |
| Natural product-likeness | -2.523 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |