| General Information | |
|---|---|
| ZINC ID | ZINC000095585307 |
| Molecular Weight (Da) | 409 |
| SMILES | CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 |
| Molecular Formula | C24N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.365 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.453 |
| Activity (Ki) in nM | 3.388 |
| 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 | 0.85621023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.68 |
| Xlogp3 | 5.34 |
| Wlogp | 6.17 |
| Mlogp | 4.23 |
| Silicos-it log p | 3.88 |
| Consensus log p | 4.66 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000876 |
| Esol solubility (mol/l) | 0.00000215 |
| Esol class | Moderately |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000309 |
| Ali solubility (mol/l) | 0.00000075 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.00000196 |
| Silicos-it solubility (mol/l) | 4.80E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.989 |
| Logd | 4.41 |
| Logp | 5.764 |
| F (20%) | 0.387 |
| F (30%) | 0.025 |
| Mdck | 1.46E-05 |
| Ppb | 0.9937 |
| Vdss | 0.603 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.339 |
| Cyp1a2-sub | 0.796 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.5 |
| Cl | 6.461 |
| T12 | 0.079 |
| H-ht | 0.289 |
| Dili | 0.989 |
| Roa | 0.296 |
| Fdamdd | 0.108 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.097 |
| Respiratory | 0.683 |
| Bcf | 1.502 |
| Igc50 | 4.775 |
| Lc50 | 5.392 |
| Lc50dm | 6.445 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.386 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.76 |
| Nr-er-lbd | 0.068 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.032 |
| Vol | 432.346 |
| Dense | 0.944 |
| Flex | 0.4 |
| 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 | 0.512 |
| Synth | 2.028 |
| Fsp3 | 0.25 |
| Mce-18 | 19 |
| Natural product-likeness | -1.588 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |