| General Information | |
|---|---|
| ZINC ID | ZINC000028948360 |
| Molecular Weight (Da) | 389 |
| SMILES | CSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1Br |
| Molecular Formula | C14Br1N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.063 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 5.984 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.98275643 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.38 |
| Xlogp3 | 5.48 |
| Wlogp | 4.78 |
| Mlogp | 3.83 |
| Silicos-it log p | 5.46 |
| Consensus log p | 4.59 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 7.24E-04 |
| Esol solubility (mol/l) | 1.86E-06 |
| Esol class | Moderately |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 1.94E-05 |
| Ali solubility (mol/l) | 4.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 2.56E-03 |
| Silicos-it solubility (mol/l) | 6.56E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.378 |
| Logd | 4.319 |
| Logp | 4.348 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 1.97E-05 |
| Ppb | 0.9885 |
| Vdss | 1.665 |
| Fu | 0.0212 |
| Cyp1a2-inh | 0.923 |
| Cyp1a2-sub | 0.743 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.831 |
| Cl | 4.618 |
| T12 | 0.083 |
| H-ht | 0.493 |
| Dili | 0.968 |
| Roa | 0.103 |
| Fdamdd | 0.168 |
| Skinsen | 0.851 |
| Ec | 0.13 |
| Ei | 0.737 |
| Respiratory | 0.92 |
| Bcf | 2.448 |
| Igc50 | 4.803 |
| Lc50 | 6.151 |
| Lc50dm | 6.055 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.058 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.981 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.395 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.644 |
| Sr-hse | 0.982 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.53 |
| Vol | 317.209 |
| Dense | 1.223 |
| Flex | 14 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 3 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 4 |
| Synth | 0.616 |
| Fsp3 | 3.254 |
| Mce-18 | 0.429 |
| Natural product-likeness | 32.2 |
| Alarm nmr | -0.947 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |