| General Information | |
|---|---|
| ZINC ID | ZINC000040425048 |
| Molecular Weight (Da) | 469 |
| SMILES | O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 |
| Molecular Formula | C20Cl1F3N4O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.733 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.999 |
| Activity (Ki) in nM | 1905.461 |
| Polar Surface Area (PSA) | 84.43 |
| 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 | 0.955 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.52 |
| Xlogp3 | 3.15 |
| Wlogp | 5.96 |
| Mlogp | 2.29 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.63 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.00594 |
| Esol solubility (mol/l) | 0.0000127 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 0.012 |
| Ali solubility (mol/l) | 0.0000255 |
| Ali class | Moderately |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 0.00000425 |
| Silicos-it solubility (mol/l) | 9.06E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.508 |
| Logd | 3.304 |
| Logp | 3.333 |
| F (20%) | 0.004 |
| F (30%) | 0.043 |
| Mdck | 1.99E-05 |
| Ppb | 0.9395 |
| Vdss | 1.52 |
| Fu | 0.0974 |
| Cyp1a2-inh | 0.948 |
| Cyp1a2-sub | 0.56 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.097 |
| Cl | 6.677 |
| T12 | 0.05 |
| H-ht | 0.973 |
| Dili | 0.987 |
| Roa | 0.561 |
| Fdamdd | 0.785 |
| Skinsen | 0.426 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.341 |
| Bcf | 1.531 |
| Igc50 | 4.017 |
| Lc50 | 5.598 |
| Lc50dm | 5.616 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.372 |
| Nr-ahr | 0.282 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.207 |
| Nr-er-lbd | 0.531 |
| Nr-ppar-gamma | 0.839 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.265 |
| Sr-hse | 0.834 |
| Sr-mmp | 0.276 |
| Sr-p53 | 0.956 |
| Vol | 410.012 |
| Dense | 1.142 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 0.575 |
| Synth | 2.772 |
| Fsp3 | 0.25 |
| Mce-18 | 60.32 |
| Natural product-likeness | -1.495 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |