| General Information | |
|---|---|
| ZINC ID | ZINC000000887985 |
| Molecular Weight (Da) | 358 |
| SMILES | Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.447 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.135 |
| Activity (Ki) in nM | 3162.28 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 1.077 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.54 |
| Xlogp3 | 3.11 |
| Wlogp | 3.93 |
| Mlogp | 2.47 |
| Silicos-it log p | 2.5 |
| Consensus log p | 2.91 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 0.0322 |
| Esol solubility (mol/l) | 0.0000898 |
| Esol class | Moderately |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 0.016 |
| Ali solubility (mol/l) | 0.0000446 |
| Ali class | Moderately |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000445 |
| Silicos-it solubility (mol/l) | 0.00000124 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.228 |
| Logd | 3.355 |
| Logp | 3.888 |
| F (20%) | 0.022 |
| F (30%) | 0.338 |
| Mdck | - |
| Ppb | 97.45% |
| Vdss | 0.515 |
| Fu | 2.28% |
| Cyp1a2-inh | 0.387 |
| Cyp1a2-sub | 0.824 |
| Cyp2c19-inh | 0.816 |
| Cyp2c19-sub | 0.392 |
| Cl | 3.002 |
| T12 | 0.184 |
| H-ht | 0.339 |
| Dili | 0.979 |
| Roa | 0.232 |
| Fdamdd | 0.756 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.106 |
| Respiratory | 0.099 |
| Bcf | 0.815 |
| Igc50 | 4.386 |
| Lc50 | 5.212 |
| Lc50dm | 4.408 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.768 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.127 |
| Vol | 359.929 |
| Dense | 0.995 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.911 |
| Synth | 1.746 |
| Fsp3 | 0.316 |
| Mce-18 | 43.2 |
| Natural product-likeness | -2.066 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |