| General Information | |
|---|---|
| ZINC ID | ZINC000045339476 |
| Molecular Weight (Da) | 367 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NC2CCCC2)c1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.993 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.238 |
| Activity (Ki) in nM | 93.325 |
| Polar Surface Area (PSA) | 83.65 |
| 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 | 0.80993622 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3 |
| Xlogp3 | 3.82 |
| Wlogp | 4.79 |
| Mlogp | 2.43 |
| Silicos-it log p | 3.25 |
| Consensus log p | 3.46 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 0.0214 |
| Esol solubility (mol/l) | 0.0000583 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.00196 |
| Ali solubility (mol/l) | 0.00000535 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000494 |
| Silicos-it solubility (mol/l) | 0.00000135 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| 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 | 2 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.964 |
| Logd | 4.022 |
| Logp | 4.745 |
| F (20%) | 0.851 |
| F (30%) | 0.055 |
| Mdck | 3.65E-05 |
| Ppb | 0.9583 |
| Vdss | 0.452 |
| Fu | 0.0503 |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.89 |
| Cl | 1.808 |
| T12 | 0.077 |
| H-ht | 0.142 |
| Dili | 0.719 |
| Roa | 0.107 |
| Fdamdd | 0.928 |
| Skinsen | 0.13 |
| Ec | 0.004 |
| Ei | 0.018 |
| Respiratory | 0.618 |
| Bcf | 0.624 |
| Igc50 | 3.777 |
| Lc50 | 4.093 |
| Lc50dm | 4.346 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.158 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.573 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.175 |
| Vol | 376.395 |
| Dense | 0.973 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.802 |
| Synth | 2.379 |
| Fsp3 | 0.632 |
| Mce-18 | 41.806 |
| Natural product-likeness | -1.52 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |