| General Information | |
|---|---|
| ZINC ID | ZINC000095592401 |
| Molecular Weight (Da) | 431 |
| SMILES | CCN(CC)c1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C24N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.023 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 5.232 |
| Activity (Ki) in nM | 75.858 |
| 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 | 0.92555791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.36 |
| Xlogp3 | 5.2 |
| Wlogp | 5.99 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.53 |
| Consensus log p | 4.46 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.0014 |
| Esol solubility (mol/l) | 0.00000325 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000291 |
| Ali solubility (mol/l) | 0.00000067 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000473 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.932 |
| Logd | 4.513 |
| Logp | 5.778 |
| F (20%) | 0.567 |
| F (30%) | 0.017 |
| Mdck | 1.40E-05 |
| Ppb | 0.9914 |
| Vdss | 0.817 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.254 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.493 |
| Cl | 9.342 |
| T12 | 0.045 |
| H-ht | 0.889 |
| Dili | 0.975 |
| Roa | 0.125 |
| Fdamdd | 0.253 |
| Skinsen | 0.078 |
| Ec | 0.004 |
| Ei | 0.109 |
| Respiratory | 0.793 |
| Bcf | 1.513 |
| Igc50 | 5.156 |
| Lc50 | 5.901 |
| Lc50dm | 6.751 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.189 |
| Nr-aromatase | 0.982 |
| Nr-er | 0.542 |
| Nr-er-lbd | 0.169 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.672 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.173 |
| Vol | 449.045 |
| Dense | 0.958 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0.558 |
| Synth | 2.193 |
| Fsp3 | 0.5 |
| Mce-18 | 44.333 |
| Natural product-likeness | -1.45 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |