| General Information | |
|---|---|
| ZINC ID | ZINC000066166716 |
| Molecular Weight (Da) | 407 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2ccc(Br)cc2)n1CC1CC1 |
| Molecular Formula | C19Br1N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.148 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.529 |
| Activity (Ki) in nM | 52.4807 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 0.802 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.16 |
| Xlogp3 | 5.65 |
| Wlogp | 5.01 |
| Mlogp | 3.93 |
| Silicos-it log p | 6.6 |
| Consensus log p | 5.07 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000474 |
| Esol solubility (mol/l) | 0.00000116 |
| Esol class | Moderately |
| Ali log s | -6.73 |
| Ali solubility (mg/ml) | 0.0000761 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.00018 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.243 |
| Logd | 4.45 |
| Logp | 5.573 |
| F (20%) | 0.008 |
| F (30%) | 0.129 |
| Mdck | - |
| Ppb | 99.45% |
| Vdss | 1.028 |
| Fu | 2.62% |
| Cyp1a2-inh | 0.631 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.532 |
| Cl | 1.621 |
| T12 | 0.042 |
| H-ht | 0.213 |
| Dili | 0.518 |
| Roa | 0.153 |
| Fdamdd | 0.817 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.224 |
| Bcf | 2.992 |
| Igc50 | 4.364 |
| Lc50 | 6.206 |
| Lc50dm | 5.517 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.727 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.166 |
| Sr-are | 0.263 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.294 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.016 |
| Vol | 364.268 |
| Dense | 1.115 |
| Flex | 0.312 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.7 |
| Synth | 2.59 |
| Fsp3 | 0.474 |
| Mce-18 | 44.286 |
| Natural product-likeness | -1.505 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |