| General Information | |
|---|---|
| ZINC ID | ZINC000095587975 |
| Molecular Weight (Da) | 435 |
| SMILES | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(N3CCCCC3)cc2)cc1 |
| Molecular Formula | C26N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.846 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.68 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 49 |
| 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 | 1.13080155 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.27 |
| Xlogp3 | 5.39 |
| Wlogp | 5.77 |
| Mlogp | 3.98 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.55 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.00055 |
| Esol solubility (mol/l) | 0.00000127 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000292 |
| Ali solubility (mol/l) | 0.00000067 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.5 |
| Silicos-it solubility (mg/ml) | 0.00000136 |
| Silicos-it solubility (mol/l) | 3.13E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.464 |
| Logd | 4.513 |
| Logp | 5.727 |
| F (20%) | 0.933 |
| F (30%) | 0.507 |
| Mdck | - |
| Ppb | 99.47% |
| Vdss | 0.582 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.624 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.094 |
| Cl | 8.891 |
| T12 | 0.037 |
| H-ht | 0.825 |
| Dili | 0.982 |
| Roa | 0.13 |
| Fdamdd | 0.144 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.202 |
| Respiratory | 0.074 |
| Bcf | 2.153 |
| Igc50 | 5.131 |
| Lc50 | 5.759 |
| Lc50dm | 5.483 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.168 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.602 |
| Nr-er-lbd | 0.097 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.686 |
| Sr-mmp | 0.906 |
| Sr-p53 | 0.241 |
| Vol | 458.381 |
| Dense | 0.947 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.501 |
| Synth | 1.957 |
| Fsp3 | 0.308 |
| Mce-18 | 50.471 |
| Natural product-likeness | -1.461 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |