| General Information | |
|---|---|
| ZINC ID | ZINC000007265059 |
| Molecular Weight (Da) | 366 |
| SMILES | Cc1ccc(NC(=O)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.409 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.368 |
| Activity (Ki) in nM | 120.226 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.99732673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 2.92 |
| Xlogp3 | 2.32 |
| Wlogp | 3.04 |
| Mlogp | 1.39 |
| Silicos-it log p | 1.97 |
| Consensus log p | 2.33 |
| Esol log s | -3.42 |
| Esol solubility (mg/ml) | 0.139 |
| Esol solubility (mol/l) | 0.000379 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 0.0691 |
| Ali solubility (mol/l) | 0.000189 |
| Ali class | Soluble |
| Silicos-it logsw | -4.28 |
| Silicos-it solubility (mg/ml) | 0.0192 |
| Silicos-it solubility (mol/l) | 0.0000524 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.89 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.892 |
| Logd | 3.054 |
| Logp | 3.05 |
| F (20%) | 0.042 |
| F (30%) | 0.007 |
| Mdck | 3.17E-05 |
| Ppb | 0.9695 |
| Vdss | 0.829 |
| Fu | 0.0422 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.362 |
| Cyp2c19-inh | 0.705 |
| Cyp2c19-sub | 0.832 |
| Cl | 7.255 |
| T12 | 0.188 |
| H-ht | 0.55 |
| Dili | 0.969 |
| Roa | 0.211 |
| Fdamdd | 0.225 |
| Skinsen | 0.096 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.05 |
| Bcf | 0.615 |
| Igc50 | 3.317 |
| Lc50 | 3.861 |
| Lc50dm | 3.916 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.557 |
| Nr-aromatase | 0.862 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.704 |
| Sr-p53 | 0.046 |
| Vol | 359.332 |
| Dense | 1.019 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.888 |
| Synth | 2.014 |
| Fsp3 | 0.611 |
| Mce-18 | 48.414 |
| Natural product-likeness | -2.274 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |