| General Information | |
|---|---|
| ZINC ID | ZINC000016025581 |
| Molecular Weight (Da) | 379 |
| SMILES | Cc1ccc(C(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C20N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.579 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.623 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.82365465 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.3 |
| Xlogp3 | 3.55 |
| Wlogp | 4.27 |
| Mlogp | 2.66 |
| Silicos-it log p | 2.55 |
| Consensus log p | 3.27 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 2.06E-02 |
| Esol solubility (mol/l) | 5.44E-05 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 9.03E-03 |
| Ali solubility (mol/l) | 2.39E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.48 |
| Silicos-it solubility (mg/ml) | 1.25E-02 |
| Silicos-it solubility (mol/l) | 3.30E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.761 |
| Logd | 3.319 |
| Logp | 3.915 |
| F (20%) | 0.86 |
| F (30%) | 0.104 |
| Mdck | 1.63E-05 |
| Ppb | 0.9557 |
| Vdss | 0.948 |
| Fu | 0.042 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.607 |
| Cyp2c19-sub | 0.927 |
| Cl | 3.192 |
| T12 | 0.127 |
| H-ht | 0.882 |
| Dili | 0.959 |
| Roa | 0.327 |
| Fdamdd | 0.206 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.193 |
| Bcf | 0.778 |
| Igc50 | 4.57 |
| Lc50 | 5.027 |
| Lc50dm | 4.159 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.791 |
| Nr-er | 0.307 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.026 |
| Vol | 385.134 |
| Dense | 0.982 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.805 |
| Fsp3 | 2.125 |
| Mce-18 | 0.65 |
| Natural product-likeness | 50.667 |
| Alarm nmr | -1.918 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |