| General Information | |
|---|---|
| ZINC ID | ZINC000095590393 |
| Molecular Weight (Da) | 439 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C25N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.622 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 4.957 |
| Activity (Ki) in nM | 45.709 |
| Polar Surface Area (PSA) | 58.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.84755611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.92 |
| Xlogp3 | 4.89 |
| Wlogp | 5.71 |
| Mlogp | 3.61 |
| Silicos-it log p | 3.83 |
| Consensus log p | 4.39 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.00000389 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000622 |
| Ali solubility (mol/l) | 0.00000142 |
| Ali class | Moderately |
| Silicos-it logsw | -8.44 |
| Silicos-it solubility (mg/ml) | 0.0000016 |
| Silicos-it solubility (mol/l) | 3.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.361 |
| Logd | 4.33 |
| Logp | 5.245 |
| F (20%) | 0.015 |
| F (30%) | 0.093 |
| Mdck | 1.92E-05 |
| Ppb | 0.9899 |
| Vdss | 0.533 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.462 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.159 |
| Cl | 12.325 |
| T12 | 0.065 |
| H-ht | 0.336 |
| Dili | 0.986 |
| Roa | 0.098 |
| Fdamdd | 0.219 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.299 |
| Respiratory | 0.511 |
| Bcf | 2.229 |
| Igc50 | 5.014 |
| Lc50 | 5.974 |
| Lc50dm | 6.879 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.239 |
| Nr-aromatase | 0.981 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.144 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.255 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.164 |
| Vol | 458.432 |
| Dense | 0.956 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.45 |
| Synth | 2.025 |
| Fsp3 | 0.28 |
| Mce-18 | 19 |
| Natural product-likeness | -1.321 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |