| General Information | |
|---|---|
| ZINC ID | ZINC000071294741 |
| Molecular Weight (Da) | 410 |
| SMILES | CCc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C24N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.399 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.412 |
| Activity (Ki) in nM | 79.4328 |
| 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 | 0.711 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.39 |
| Xlogp3 | 4.38 |
| Wlogp | 4.82 |
| Mlogp | 3.02 |
| Silicos-it log p | 6.05 |
| Consensus log p | 4.53 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00325 |
| Esol solubility (mol/l) | 0.00000794 |
| Esol class | Moderately |
| Ali log s | -5.33 |
| Ali solubility (mg/ml) | 0.00194 |
| Ali solubility (mol/l) | 0.00000473 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.0000763 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.617 |
| Logd | 4.334 |
| Logp | 5.146 |
| F (20%) | 0.021 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 95.65% |
| Vdss | 2.485 |
| Fu | 2.32% |
| Cyp1a2-inh | 0.675 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.07 |
| Cl | 9.055 |
| T12 | 0.012 |
| H-ht | 0.942 |
| Dili | 0.587 |
| Roa | 0.351 |
| Fdamdd | 0.853 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.802 |
| Bcf | 1.432 |
| Igc50 | 4.351 |
| Lc50 | 4.834 |
| Lc50dm | 4.906 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.198 |
| Nr-ahr | 0.574 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.708 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.516 |
| Sr-hse | 0.783 |
| Sr-mmp | 0.428 |
| Sr-p53 | 0.484 |
| Vol | 425.349 |
| Dense | 0.962 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.55 |
| Synth | 2.653 |
| Fsp3 | 0.542 |
| Mce-18 | 59.676 |
| Natural product-likeness | -1.587 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |