| General Information | |
|---|---|
| ZINC ID | ZINC000045258583 |
| Molecular Weight (Da) | 388 |
| SMILES | CC1(C)C(C(=O)c2cn(CCc3nsc(Cl)n3)c3ccccc23)C1(C)C |
| Molecular Formula | C20Cl1N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.708 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.349 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 1.07210195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.69 |
| Xlogp3 | 5.53 |
| Wlogp | 5.25 |
| Mlogp | 2.71 |
| Silicos-it log p | 5.96 |
| Consensus log p | 4.63 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000618 |
| Esol solubility (mol/l) | 0.00000159 |
| Esol class | Moderately |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 0.0000504 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.93 |
| Silicos-it solubility (mg/ml) | 0.0000455 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.166 |
| Logd | 4.218 |
| Logp | 5 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.60E-05 |
| Ppb | 0.9391 |
| Vdss | 0.912 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.186 |
| Cyp1a2-sub | 0.854 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.669 |
| Cl | 2.963 |
| T12 | 0.048 |
| H-ht | 0.806 |
| Dili | 0.864 |
| Roa | 0.716 |
| Fdamdd | 0.92 |
| Skinsen | 0.142 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.786 |
| Bcf | 2.052 |
| Igc50 | 4.656 |
| Lc50 | 6.447 |
| Lc50dm | 6.29 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.727 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.102 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.092 |
| Vol | 377.296 |
| Dense | 1.026 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.561 |
| Synth | 2.942 |
| Fsp3 | 0.45 |
| Mce-18 | 57.379 |
| Natural product-likeness | -0.899 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |