| General Information | |
|---|---|
| ZINC ID | ZINC000095586027 |
| Molecular Weight (Da) | 429 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C23N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.894 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 3.912 |
| Activity (Ki) in nM | 831.764 |
| Polar Surface Area (PSA) | 71.37 |
| 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 | 0.85054856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.76 |
| Xlogp3 | 3.99 |
| Wlogp | 5.3 |
| Mlogp | 2.02 |
| Silicos-it log p | 3.19 |
| Consensus log p | 3.65 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00728 |
| Esol solubility (mol/l) | 0.000017 |
| Esol class | Moderately |
| Ali log s | -5.19 |
| Ali solubility (mg/ml) | 0.00276 |
| Ali solubility (mol/l) | 0.00000645 |
| Ali class | Moderately |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 0.00000938 |
| Silicos-it solubility (mol/l) | 2.19E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.76 |
| Logd | 4.095 |
| Logp | 4.739 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 99.10% |
| Vdss | 0.69 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.506 |
| Cyp1a2-sub | 0.852 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.232 |
| Cl | 12.677 |
| T12 | 0.084 |
| H-ht | 0.467 |
| Dili | 0.982 |
| Roa | 0.624 |
| Fdamdd | 0.216 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.127 |
| Respiratory | 0.864 |
| Bcf | 1.825 |
| Igc50 | 4.795 |
| Lc50 | 6.161 |
| Lc50dm | 7.018 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.218 |
| Nr-aromatase | 0.976 |
| Nr-er | 0.564 |
| Nr-er-lbd | 0.074 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.709 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.077 |
| Vol | 435.267 |
| Dense | 0.984 |
| Flex | 0.526 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.475 |
| Synth | 2.196 |
| Fsp3 | 0.304 |
| Mce-18 | 19 |
| Natural product-likeness | -1.671 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |