| General Information | |
|---|---|
| ZINC ID | ZINC000095590710 |
| Molecular Weight (Da) | 467 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(C)C)cc2)cc1 |
| Molecular Formula | C27N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.789 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 33 |
| LogP | 5.684 |
| Activity (Ki) in nM | 93.325 |
| 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 | 0.92297375 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.85 |
| Xlogp3 | 5.69 |
| Wlogp | 6.49 |
| Mlogp | 4.02 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.9 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 4.72E-04 |
| Esol solubility (mol/l) | 1.01E-06 |
| Esol class | Moderately |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 9.78E-05 |
| Ali solubility (mol/l) | 2.10E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 6.68E-07 |
| Silicos-it solubility (mol/l) | 1.43E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.706 |
| Logd | 4.752 |
| Logp | 5.67 |
| F (20%) | 0.003 |
| F (30%) | 0.821 |
| Mdck | 2.24E-05 |
| Ppb | 0.9959 |
| Vdss | 0.608 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.209 |
| Cyp1a2-sub | 0.584 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.121 |
| Cl | 12.092 |
| T12 | 0.048 |
| H-ht | 0.347 |
| Dili | 0.987 |
| Roa | 0.051 |
| Fdamdd | 0.09 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.062 |
| Respiratory | 0.287 |
| Bcf | 2.353 |
| Igc50 | 5.06 |
| Lc50 | 5.81 |
| Lc50dm | 6.725 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.304 |
| Nr-aromatase | 0.987 |
| Nr-er | 0.639 |
| Nr-er-lbd | 0.221 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.388 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.169 |
| Vol | 493.024 |
| Dense | 0.946 |
| Flex | 20 |
| Nstereo | 0.55 |
| 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 | 0.363 |
| Fsp3 | 2.16 |
| Mce-18 | 0.333 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.422 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |