| General Information | |
|---|---|
| ZINC ID | ZINC000095580700 |
| Molecular Weight (Da) | 447 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 |
| Molecular Formula | C23Cl1F1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.345 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.837 |
| Activity (Ki) in nM | 72.444 |
| Polar Surface Area (PSA) | 49 |
| 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 | 0.97703123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.11 |
| Xlogp3 | 5.71 |
| Wlogp | 7.07 |
| Mlogp | 4.87 |
| Silicos-it log p | 4.42 |
| Consensus log p | 5.24 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000336 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.00014 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.79 |
| Silicos-it solubility (mg/ml) | 0.00000072 |
| Silicos-it solubility (mol/l) | 1.62E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.766 |
| Logd | 4.449 |
| Logp | 6.051 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 8.87E-06 |
| Ppb | 1 |
| Vdss | 0.622 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.439 |
| Cyp1a2-sub | 0.691 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.133 |
| Cl | 5.464 |
| T12 | 0.028 |
| H-ht | 0.633 |
| Dili | 0.988 |
| Roa | 0.506 |
| Fdamdd | 0.333 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.711 |
| Bcf | 2.272 |
| Igc50 | 4.899 |
| Lc50 | 5.789 |
| Lc50dm | 7.123 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.296 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.595 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.33 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.053 |
| Vol | 436.328 |
| Dense | 1.022 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.444 |
| Synth | 2.099 |
| Fsp3 | 0.217 |
| Mce-18 | 20 |
| Natural product-likeness | -1.86 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |