| General Information | |
|---|---|
| ZINC ID | ZINC000029045813 |
| Molecular Weight (Da) | 483 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 |
| Molecular Formula | C22Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.15 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.289 |
| Activity (Ki) in nM | 6.607 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 0.86627262 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.73 |
| Xlogp3 | 4.85 |
| Wlogp | 5.27 |
| Mlogp | 3.69 |
| Silicos-it log p | 3.7 |
| Consensus log p | 4.25 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.00093 |
| Esol solubility (mol/l) | 0.00000192 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 0.000337 |
| Ali solubility (mol/l) | 0.00000069 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.000213 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | -6.311 |
| Logd | 4.216 |
| Logp | 5.628 |
| F (20%) | 0.007 |
| F (30%) | 0.007 |
| Mdck | 1.84E-05 |
| Ppb | 0.9796 |
| Vdss | 0.461 |
| Fu | 0.0227 |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.531 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.705 |
| Cl | 2.056 |
| T12 | 0.064 |
| H-ht | 0.717 |
| Dili | 0.953 |
| Roa | 0.205 |
| Fdamdd | 0.976 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.71 |
| Bcf | 0.929 |
| Igc50 | 4.901 |
| Lc50 | 5.707 |
| Lc50dm | 6.301 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.037 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.289 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.71 |
| Sr-are | 0.727 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.251 |
| Vol | 430.453 |
| Dense | 1.12 |
| Flex | 0.217 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.683 |
| Synth | 4.172 |
| Fsp3 | 0.682 |
| Mce-18 | 102.162 |
| Natural product-likeness | -0.584 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |