| General Information | |
|---|---|
| ZINC ID | ZINC000008660772 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C(NCc1cccnc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C18Br1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.706 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.254 |
| Activity (Ki) in nM | 1819.7 |
| Polar Surface Area (PSA) | 87.75 |
| 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 | 0.88168108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.48 |
| Xlogp3 | 2.31 |
| Wlogp | 3.5 |
| Mlogp | 1.77 |
| Silicos-it log p | 2.49 |
| Consensus log p | 2.51 |
| Esol log s | -3.96 |
| Esol solubility (mg/ml) | 0.0482 |
| Esol solubility (mol/l) | 0.00011 |
| Esol class | Soluble |
| Ali log s | -3.79 |
| Ali solubility (mg/ml) | 0.0709 |
| Ali solubility (mol/l) | 0.000162 |
| Ali class | Soluble |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.000203 |
| Silicos-it solubility (mol/l) | 0.00000046 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.33 |
| 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 | 1 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.843 |
| Logd | 2.291 |
| Logp | 2.663 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 95.95% |
| Vdss | 1.487 |
| Fu | 5.54% |
| Cyp1a2-inh | 0.683 |
| Cyp1a2-sub | 0.336 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.414 |
| Cl | 2.498 |
| T12 | 0.369 |
| H-ht | 0.451 |
| Dili | 0.979 |
| Roa | 0.234 |
| Fdamdd | 0.901 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.057 |
| Bcf | 0.575 |
| Igc50 | 3.804 |
| Lc50 | 4.557 |
| Lc50dm | 4.384 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.269 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.43 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.627 |
| Sr-p53 | 0.015 |
| Vol | 372.913 |
| Dense | 1.172 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.779 |
| Synth | 2.067 |
| Fsp3 | 0.333 |
| Mce-18 | 43.5 |
| Natural product-likeness | -2.164 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |