| General Information | |
|---|---|
| ZINC ID | ZINC000040866334 |
| Molecular Weight (Da) | 446 |
| SMILES | CCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C26N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.18 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.335 |
| Activity (Ki) in nM | 2.57 |
| Polar Surface Area (PSA) | 75.6 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.27 |
| Xlogp3 | 5.44 |
| Wlogp | 5.71 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.04 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000563 |
| Esol solubility (mol/l) | 0.00000126 |
| Esol class | Moderately |
| Ali log s | -6.78 |
| Ali solubility (mg/ml) | 0.0000733 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 0.00000585 |
| Silicos-it solubility (mol/l) | 1.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.819 |
| Logd | 4.014 |
| Logp | 4.948 |
| F (20%) | 0.033 |
| F (30%) | 0.037 |
| Mdck | 1.99E-05 |
| Ppb | 0.9829 |
| Vdss | 0.583 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.891 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.181 |
| Cl | 2.406 |
| T12 | 0.113 |
| H-ht | 0.814 |
| Dili | 0.886 |
| Roa | 0.683 |
| Fdamdd | 0.904 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.891 |
| Bcf | 2.819 |
| Igc50 | 4.806 |
| Lc50 | 6.498 |
| Lc50dm | 5.762 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.132 |
| Nr-ahr | 0.572 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.767 |
| Nr-er-lbd | 0.56 |
| Nr-ppar-gamma | 0.504 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.271 |
| Sr-hse | 0.764 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.934 |
| Vol | 458.185 |
| Dense | 0.972 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.346 |
| Synth | 2.461 |
| Fsp3 | 0.308 |
| Mce-18 | 56.588 |
| Natural product-likeness | -1.958 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |