| General Information | |
|---|---|
| ZINC ID | ZINC000095583965 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC |
| Molecular Formula | C22N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.318 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 27 |
| LogP | 5.84 |
| Activity (Ki) in nM | 676.083 |
| 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 | 0.6825062 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.27 |
| Xlogp3 | 5.99 |
| Wlogp | 6.36 |
| Mlogp | 3.73 |
| Silicos-it log p | 4.72 |
| Consensus log p | 5.01 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 2.24E-03 |
| Esol solubility (mol/l) | 5.66E-06 |
| Esol class | Moderately |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 6.34E-05 |
| Ali solubility (mol/l) | 1.60E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 1.87E-05 |
| Silicos-it solubility (mol/l) | 4.72E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.901 |
| Logd | 4.786 |
| Logp | 6.424 |
| F (20%) | 0.981 |
| F (30%) | 0.563 |
| Mdck | 1.34E-05 |
| Ppb | 0.9908 |
| Vdss | 1.053 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.909 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.388 |
| Cl | 10.388 |
| T12 | 0.081 |
| H-ht | 0.629 |
| Dili | 0.941 |
| Roa | 0.051 |
| Fdamdd | 0.123 |
| Skinsen | 0.599 |
| Ec | 0.019 |
| Ei | 0.564 |
| Respiratory | 0.717 |
| Bcf | 1.663 |
| Igc50 | 5.226 |
| Lc50 | 6.165 |
| Lc50dm | 6.388 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.675 |
| Nr-aromatase | 0.99 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.242 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.899 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.48 |
| Vol | 430.685 |
| Dense | 0.92 |
| Flex | 8 |
| Nstereo | 1.875 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.371 |
| Fsp3 | 2.312 |
| Mce-18 | 0.727 |
| Natural product-likeness | 10 |
| Alarm nmr | -1.207 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |