| General Information | |
|---|---|
| ZINC ID | ZINC000015311345 |
| Molecular Weight (Da) | 340 |
| SMILES | Cc1ccc(NC(=O)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C16N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.91 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 1.788 |
| Activity (Ki) in nM | 537.032 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.74202466 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.8 |
| Xlogp3 | 1.64 |
| Wlogp | 2.51 |
| Mlogp | 0.91 |
| Silicos-it log p | 1.61 |
| Consensus log p | 1.89 |
| Esol log s | -2.85 |
| Esol solubility (mg/ml) | 4.84E-01 |
| Esol solubility (mol/l) | 1.42E-03 |
| Esol class | Soluble |
| Ali log s | -3.02 |
| Ali solubility (mg/ml) | 3.26E-01 |
| Ali solubility (mol/l) | 9.57E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.07 |
| Silicos-it solubility (mg/ml) | 2.88E-02 |
| Silicos-it solubility (mol/l) | 8.45E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.21 |
| 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 | 0 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.538 |
| Logd | 2.469 |
| Logp | 2.453 |
| F (20%) | 0.04 |
| F (30%) | 0.003 |
| Mdck | 3.09E-05 |
| Ppb | 0.9574 |
| Vdss | 0.759 |
| Fu | 0.0728 |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.175 |
| Cyp2c19-inh | 0.502 |
| Cyp2c19-sub | 0.867 |
| Cl | 8.229 |
| T12 | 0.275 |
| H-ht | 0.245 |
| Dili | 0.98 |
| Roa | 0.094 |
| Fdamdd | 0.129 |
| Skinsen | 0.073 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.028 |
| Bcf | 0.496 |
| Igc50 | 2.38 |
| Lc50 | 3.109 |
| Lc50dm | 3.67 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.436 |
| Nr-aromatase | 0.784 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.582 |
| Sr-p53 | 0.009 |
| Vol | 333.297 |
| Dense | 1.021 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.913 |
| Fsp3 | 2.093 |
| Mce-18 | 0.562 |
| Natural product-likeness | 39.44 |
| Alarm nmr | -2.23 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |