| General Information | |
|---|---|
| ZINC ID | ZINC000002829882 |
| Molecular Weight (Da) | 469 |
| SMILES | CCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1 |
| Molecular Formula | C20Br1N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.115 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 28 |
| LogP | 3.914 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.76786661 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.5 |
| Xlogp3 | 4.33 |
| Wlogp | 5.04 |
| Mlogp | 2.88 |
| Silicos-it log p | 3.1 |
| Consensus log p | 3.77 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 3.44E-03 |
| Esol solubility (mol/l) | 7.32E-06 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 7.26E-04 |
| Ali solubility (mol/l) | 1.55E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 4.19E-05 |
| Silicos-it solubility (mol/l) | 8.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.712 |
| Logd | 3.721 |
| Logp | 4.323 |
| F (20%) | 0.004 |
| F (30%) | 0.011 |
| Mdck | 2.55E-05 |
| Ppb | 0.9801 |
| Vdss | 0.344 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.35 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.744 |
| Cl | 1.576 |
| T12 | 0.097 |
| H-ht | 0.835 |
| Dili | 0.988 |
| Roa | 0.61 |
| Fdamdd | 0.068 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.01 |
| Bcf | 0.836 |
| Igc50 | 3.842 |
| Lc50 | 4.828 |
| Lc50dm | 4.864 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.553 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.722 |
| Sr-p53 | 0.013 |
| Vol | 413.855 |
| Dense | 1.131 |
| Flex | 15 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.604 |
| Fsp3 | 2.507 |
| Mce-18 | 0.35 |
| Natural product-likeness | 32 |
| Alarm nmr | -1.953 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |