| General Information | |
|---|---|
| ZINC ID | ZINC000000862374 |
| Molecular Weight (Da) | 374 |
| SMILES | COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.869 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.632 |
| Activity (Ki) in nM | 10000 |
| 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 | 1.0131576 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.17 |
| Xlogp3 | 2.72 |
| Wlogp | 3.63 |
| Mlogp | 1.92 |
| Silicos-it log p | 2.04 |
| Consensus log p | 2.7 |
| Esol log s | -3.82 |
| Esol solubility (mg/ml) | 0.0566 |
| Esol solubility (mol/l) | 0.000151 |
| Esol class | Soluble |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0271 |
| Ali solubility (mol/l) | 0.0000725 |
| Ali class | Moderately |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.000868 |
| Silicos-it solubility (mol/l) | 0.00000232 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.65 |
| 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 | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.969 |
| Logd | 3.052 |
| Logp | 3.3 |
| F (20%) | 0.004 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 96.84% |
| Vdss | 0.491 |
| Fu | 2.89% |
| Cyp1a2-inh | 0.439 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.658 |
| Cl | 5.889 |
| T12 | 0.208 |
| H-ht | 0.69 |
| Dili | 0.986 |
| Roa | 0.21 |
| Fdamdd | 0.226 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.156 |
| Bcf | 0.796 |
| Igc50 | 4.107 |
| Lc50 | 4.858 |
| Lc50dm | 4.172 |
| Nr-ar | 0.111 |
| Nr-ar-lbd | 0.055 |
| Nr-ahr | 0.778 |
| Nr-aromatase | 0.706 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.047 |
| Vol | 368.719 |
| Dense | 1.015 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.872 |
| Synth | 1.765 |
| Fsp3 | 0.316 |
| Mce-18 | 43.2 |
| Natural product-likeness | -1.982 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |