| General Information | |
|---|---|
| ZINC ID | ZINC000007690147 |
| Molecular Weight (Da) | 411 |
| SMILES | O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[C@H]2CCCC[C@H]2C1 |
| Molecular Formula | C20Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.29 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.516 |
| Activity (Ki) in nM | 3.981 |
| 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 | 0.64202022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.49 |
| Xlogp3 | 4.05 |
| Wlogp | 4.1 |
| Mlogp | 3.15 |
| Silicos-it log p | 2.7 |
| Consensus log p | 3.5 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 5.94E-03 |
| Esol solubility (mol/l) | 1.45E-05 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 2.97E-03 |
| Ali solubility (mol/l) | 7.22E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 9.93E-03 |
| Silicos-it solubility (mol/l) | 2.42E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.535 |
| Logd | 3.569 |
| Logp | 4.347 |
| F (20%) | 0.83 |
| F (30%) | 0.006 |
| Mdck | 1.44E-05 |
| Ppb | 0.9759 |
| Vdss | 0.788 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.436 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.504 |
| Cl | 3.279 |
| T12 | 0.097 |
| H-ht | 0.94 |
| Dili | 0.961 |
| Roa | 0.191 |
| Fdamdd | 0.584 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.744 |
| Bcf | 0.938 |
| Igc50 | 4.678 |
| Lc50 | 5.21 |
| Lc50dm | 4.127 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.105 |
| Nr-aromatase | 0.555 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.654 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.182 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.094 |
| Vol | 391.789 |
| Dense | 1.047 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.761 |
| Fsp3 | 2.88 |
| Mce-18 | 0.65 |
| Natural product-likeness | 87.121 |
| Alarm nmr | -1.812 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |