| General Information | |
|---|---|
| ZINC ID | ZINC000095586991 |
| Molecular Weight (Da) | 392 |
| SMILES | C=CCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C24N1O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.563 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 5.608 |
| Activity (Ki) in nM | 128.825 |
| 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 | 1.11343467 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.56 |
| Xlogp3 | 5.49 |
| Wlogp | 5.89 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.1 |
| Consensus log p | 4.9 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 8.30E-04 |
| Esol solubility (mol/l) | 2.12E-06 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 2.42E-04 |
| Ali solubility (mol/l) | 6.18E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 8.39E-07 |
| Silicos-it solubility (mol/l) | 2.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.285 |
| Logd | 4.413 |
| Logp | 5.415 |
| F (20%) | 0.873 |
| F (30%) | 0.163 |
| Mdck | 2.41E-05 |
| Ppb | 1.0058 |
| Vdss | 0.483 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.39 |
| Cyp1a2-sub | 0.495 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.151 |
| Cl | 11.663 |
| T12 | 0.058 |
| H-ht | 0.136 |
| Dili | 0.982 |
| Roa | 0.034 |
| Fdamdd | 0.18 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.112 |
| Respiratory | 0.01 |
| Bcf | 2.638 |
| Igc50 | 4.908 |
| Lc50 | 5.715 |
| Lc50dm | 5.576 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.065 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.776 |
| Nr-er | 0.563 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.785 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.672 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.008 |
| Vol | 418.712 |
| Dense | 0.934 |
| Flex | 21 |
| Nstereo | 0.381 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.5 |
| Fsp3 | 1.989 |
| Mce-18 | 0.167 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.897 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |