| General Information | |
|---|---|
| ZINC ID | ZINC000040914487 |
| Molecular Weight (Da) | 378 |
| SMILES | Cc1ccc(-c2cc(CC(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C19N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.101 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.905 |
| Activity (Ki) in nM | 75.858 |
| Polar Surface Area (PSA) | 83.67 |
| 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 | 0.75206768 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.53 |
| Ilogp | 2.73 |
| Xlogp3 | 3.04 |
| Wlogp | 3.69 |
| Mlogp | 1.64 |
| Silicos-it log p | 3.41 |
| Consensus log p | 2.9 |
| Esol log s | -4.08 |
| Esol solubility (mg/ml) | 0.0315 |
| Esol solubility (mol/l) | 0.0000834 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 0.013 |
| Ali solubility (mol/l) | 0.0000344 |
| Ali class | Moderately |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 0.00059 |
| Silicos-it solubility (mol/l) | 0.00000156 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.744 |
| Logd | 3.805 |
| Logp | 4.195 |
| F (20%) | 0.164 |
| F (30%) | 0.003 |
| Mdck | 2.00E-05 |
| Ppb | 0.9762 |
| Vdss | 1.17 |
| Fu | 0.0271 |
| Cyp1a2-inh | 0.355 |
| Cyp1a2-sub | 0.099 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.511 |
| Cl | 6.739 |
| T12 | 0.157 |
| H-ht | 0.285 |
| Dili | 0.981 |
| Roa | 0.18 |
| Fdamdd | 0.602 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.041 |
| Bcf | 0.668 |
| Igc50 | 3.729 |
| Lc50 | 3.552 |
| Lc50dm | 4.633 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.65 |
| Sr-p53 | 0.014 |
| Vol | 376.198 |
| Dense | 1.003 |
| 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 | 0 |
| Toxicophores | 0 |
| Qed | 0.889 |
| Synth | 2.551 |
| Fsp3 | 0.526 |
| Mce-18 | 47.793 |
| Natural product-likeness | -1.976 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |