| General Information | |
|---|---|
| ZINC ID | ZINC000095585740 |
| Molecular Weight (Da) | 439 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C25N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.829 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 5.437 |
| Activity (Ki) in nM | 1288.25 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82180225 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.06 |
| Xlogp3 | 5.31 |
| Wlogp | 6.17 |
| Mlogp | 3.88 |
| Silicos-it log p | 3.96 |
| Consensus log p | 4.68 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000798 |
| Esol solubility (mol/l) | 0.00000182 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000228 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.00000167 |
| Silicos-it solubility (mol/l) | 3.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.185 |
| Logd | 4.329 |
| Logp | 5.795 |
| F (20%) | 0.018 |
| F (30%) | 0.054 |
| Mdck | - |
| Ppb | 99.61% |
| Vdss | 0.629 |
| Fu | 0.85% |
| Cyp1a2-inh | 0.331 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.642 |
| Cl | 7.069 |
| T12 | 0.064 |
| H-ht | 0.256 |
| Dili | 0.988 |
| Roa | 0.227 |
| Fdamdd | 0.129 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.662 |
| Bcf | 1.649 |
| Igc50 | 4.876 |
| Lc50 | 5.72 |
| Lc50dm | 6.814 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.225 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.765 |
| Nr-er-lbd | 0.197 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.076 |
| Vol | 458.432 |
| Dense | 0.956 |
| Flex | 0.45 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.458 |
| Synth | 2.085 |
| Fsp3 | 0.28 |
| Mce-18 | 20 |
| Natural product-likeness | -1.469 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |