| General Information | |
|---|---|
| ZINC ID | ZINC000095591038 |
| Molecular Weight (Da) | 408 |
| SMILES | CCCCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N1O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.12 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 6.455 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 45.76 |
| 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 | 1.24575781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.55 |
| Xlogp3 | 6.3 |
| Wlogp | 6.51 |
| Mlogp | 4.75 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.32 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 2.56E-04 |
| Esol solubility (mol/l) | 6.29E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 3.64E-05 |
| Ali solubility (mol/l) | 8.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 1.60E-07 |
| Silicos-it solubility (mol/l) | 3.93E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.898 |
| Logd | 4.866 |
| Logp | 6.138 |
| F (20%) | 0.968 |
| F (30%) | 0.192 |
| Mdck | 1.37E-05 |
| Ppb | 0.9962 |
| Vdss | 0.339 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.278 |
| Cyp1a2-sub | 0.622 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.189 |
| Cl | 10.088 |
| T12 | 0.042 |
| H-ht | 0.195 |
| Dili | 0.985 |
| Roa | 0.079 |
| Fdamdd | 0.087 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.268 |
| Respiratory | 0.006 |
| Bcf | 2.848 |
| Igc50 | 5.223 |
| Lc50 | 6 |
| Lc50dm | 5.927 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.023 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.56 |
| Nr-er-lbd | 0.08 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.676 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.004 |
| Vol | 438.645 |
| Dense | 0.928 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.454 |
| Fsp3 | 1.852 |
| Mce-18 | 0.28 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.079 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |