| General Information | |
|---|---|
| ZINC ID | ZINC000071294230 |
| Molecular Weight (Da) | 412 |
| SMILES | CCc1cccc2c(-c3nc(CN(CC)CC)cs3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C24N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.355 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 4.648 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 58.53 |
| 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 | 0.828 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.53 |
| Xlogp3 | 4.63 |
| Wlogp | 5.44 |
| Mlogp | 3.02 |
| Silicos-it log p | 6.21 |
| Consensus log p | 4.77 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.003 |
| Esol solubility (mol/l) | 0.00000728 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00107 |
| Ali solubility (mol/l) | 0.0000026 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 0.0000258 |
| Silicos-it solubility (mol/l) | 6.27E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.832 |
| Logd | 4.474 |
| Logp | 5.197 |
| F (20%) | 0.01 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 96.27% |
| Vdss | 2.664 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.936 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.161 |
| Cl | 10.959 |
| T12 | 0.021 |
| H-ht | 0.911 |
| Dili | 0.468 |
| Roa | 0.341 |
| Fdamdd | 0.79 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.871 |
| Bcf | 1.475 |
| Igc50 | 4.259 |
| Lc50 | 4.872 |
| Lc50dm | 5.098 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.144 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.695 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.105 |
| Nr-ppar-gamma | 0.637 |
| Sr-are | 0.352 |
| Sr-atad5 | 0.101 |
| Sr-hse | 0.687 |
| Sr-mmp | 0.271 |
| Sr-p53 | 0.215 |
| Vol | 433.905 |
| Dense | 0.948 |
| Flex | 0.381 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.484 |
| Synth | 2.752 |
| Fsp3 | 0.542 |
| Mce-18 | 47.676 |
| Natural product-likeness | -1.574 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |