| General Information | |
|---|---|
| ZINC ID | ZINC000029045830 |
| Molecular Weight (Da) | 485 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C21Br1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.083 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.059 |
| Activity (Ki) in nM | 3.467 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.82788085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.44 |
| Xlogp3 | 3.63 |
| Wlogp | 4.11 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.06 |
| Consensus log p | 3.38 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 0.00533 |
| Esol solubility (mol/l) | 0.000011 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.004 |
| Ali solubility (mol/l) | 0.00000824 |
| Ali class | Moderately |
| Silicos-it logsw | -5.82 |
| Silicos-it solubility (mg/ml) | 0.000742 |
| Silicos-it solubility (mol/l) | 0.00000153 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.596 |
| Logd | 3.716 |
| Logp | 4.464 |
| F (20%) | 0.065 |
| F (30%) | 0.004 |
| Mdck | 2.77E-05 |
| Ppb | 0.9737 |
| Vdss | 0.527 |
| Fu | 0.0316 |
| Cyp1a2-inh | 0.163 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.732 |
| Cl | 2.276 |
| T12 | 0.114 |
| H-ht | 0.641 |
| Dili | 0.976 |
| Roa | 0.179 |
| Fdamdd | 0.952 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.091 |
| Bcf | 0.626 |
| Igc50 | 4.117 |
| Lc50 | 5.028 |
| Lc50dm | 6.116 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.038 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.589 |
| Sr-are | 0.696 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.844 |
| Sr-p53 | 0.182 |
| Vol | 421.948 |
| Dense | 1.147 |
| Flex | 0.217 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.71 |
| Synth | 4.234 |
| Fsp3 | 0.667 |
| Mce-18 | 101.6 |
| Natural product-likeness | -0.718 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |