| General Information | |
|---|---|
| ZINC ID | ZINC000095588934 |
| Molecular Weight (Da) | 396 |
| SMILES | CCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C23N1O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.487 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 4.933 |
| Activity (Ki) in nM | 229.087 |
| Polar Surface Area (PSA) | 54.99 |
| 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 | 0.9948281 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.4 |
| Xlogp3 | 4.76 |
| Wlogp | 5.56 |
| Mlogp | 3.75 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.34 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 2.28E-03 |
| Esol solubility (mol/l) | 5.77E-06 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 8.95E-04 |
| Ali solubility (mol/l) | 2.26E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 1.77E-06 |
| Silicos-it solubility (mol/l) | 4.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.799 |
| Logd | 4.322 |
| Logp | 4.914 |
| F (20%) | 0.543 |
| F (30%) | 0.06 |
| Mdck | 2.23E-05 |
| Ppb | 0.9943 |
| Vdss | 0.436 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.386 |
| Cyp1a2-sub | 0.653 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.242 |
| Cl | 10.921 |
| T12 | 0.052 |
| H-ht | 0.164 |
| Dili | 0.986 |
| Roa | 0.026 |
| Fdamdd | 0.042 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.199 |
| Respiratory | 0.004 |
| Bcf | 2.346 |
| Igc50 | 4.868 |
| Lc50 | 5.7 |
| Lc50dm | 5.736 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.038 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.559 |
| Nr-er-lbd | 0.068 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.552 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.011 |
| Vol | 412.843 |
| Dense | 0.957 |
| Flex | 20 |
| Nstereo | 0.4 |
| 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 | 0.551 |
| Fsp3 | 1.801 |
| Mce-18 | 0.217 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.39 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |