| General Information | |
|---|---|
| ZINC ID | ZINC000095588685 |
| Molecular Weight (Da) | 446 |
| SMILES | CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C22N3O3S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.378 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 4.048 |
| Activity (Ki) in nM | 3.981 |
| Polar Surface Area (PSA) | 99.36 |
| 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 | 0.853293 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.73 |
| Xlogp3 | 4.71 |
| Wlogp | 5.63 |
| Mlogp | 2.08 |
| Silicos-it log p | 4.01 |
| Consensus log p | 4.03 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00179 |
| Esol solubility (mol/l) | 0.00000402 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000133 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 0.0000218 |
| Silicos-it solubility (mol/l) | 0.00000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.802 |
| Logd | 3.901 |
| Logp | 5.287 |
| F (20%) | 0.027 |
| F (30%) | 0.096 |
| Mdck | 1.91E-05 |
| Ppb | 0.9962 |
| Vdss | 0.932 |
| Fu | 0.0058 |
| Cyp1a2-inh | 0.293 |
| Cyp1a2-sub | 0.93 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.815 |
| Cl | 4.296 |
| T12 | 0.029 |
| H-ht | 0.712 |
| Dili | 0.991 |
| Roa | 0.538 |
| Fdamdd | 0.134 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.68 |
| Bcf | 1.277 |
| Igc50 | 4.403 |
| Lc50 | 5.657 |
| Lc50dm | 6.552 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.434 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.825 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.087 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.342 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.808 |
| Sr-p53 | 0.013 |
| Vol | 438.686 |
| Dense | 1.015 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.478 |
| Synth | 2.442 |
| Fsp3 | 0.318 |
| Mce-18 | 20 |
| Natural product-likeness | -1.71 |
| Alarm nmr | 5 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |