| General Information | |
|---|---|
| ZINC ID | ZINC000095586368 |
| Molecular Weight (Da) | 409 |
| SMILES | CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)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 | 5.495 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.95 |
| Xlogp3 | 5.34 |
| Wlogp | 6.17 |
| Mlogp | 4.23 |
| Silicos-it log p | 3.88 |
| Consensus log p | 4.71 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.969 |
| Logd | 4.417 |
| Logp | 5.776 |
| F (20%) | 0.368 |
| F (30%) | 0.022 |
| Mdck | 1.43E-05 |
| Ppb | 0.9938 |
| Vdss | 0.611 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.807 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.488 |
| Cl | 6.439 |
| T12 | 0.083 |
| H-ht | 0.241 |
| Dili | 0.989 |
| Roa | 0.303 |
| Fdamdd | 0.09 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.087 |
| Respiratory | 0.531 |
| Bcf | 1.495 |
| Igc50 | 4.794 |
| Lc50 | 5.408 |
| Lc50dm | 6.363 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.279 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.703 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.015 |
| 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 | 2.018 |
| Fsp3 | 0.25 |
| Mce-18 | 19 |
| Natural product-likeness | -1.634 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |