| General Information | |
|---|---|
| ZINC ID | ZINC000045253161 |
| Molecular Weight (Da) | 394 |
| SMILES | Cc1c[nH]c2c(Nc3ccccc3OC(C)C)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C22N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.198 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.847 |
| Activity (Ki) in nM | 186.209 |
| Polar Surface Area (PSA) | 79.48 |
| 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 | 1.00104367 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 2.98 |
| Xlogp3 | 3.08 |
| Wlogp | 3.49 |
| Mlogp | 1.39 |
| Silicos-it log p | 3.68 |
| Consensus log p | 2.92 |
| Esol log s | -4.21 |
| Esol solubility (mg/ml) | 2.42E-02 |
| Esol solubility (mol/l) | 6.13E-05 |
| Esol class | Moderately |
| Ali log s | -4.42 |
| Ali solubility (mg/ml) | 1.51E-02 |
| Ali solubility (mol/l) | 3.83E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 1.27E-04 |
| Silicos-it solubility (mol/l) | 3.22E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| 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 | 1 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.295 |
| Logd | 3.332 |
| Logp | 3.18 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.11E-05 |
| Ppb | 0.9147 |
| Vdss | 1.318 |
| Fu | 0.0823 |
| Cyp1a2-inh | 0.776 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.969 |
| Cyp2c19-sub | 0.148 |
| Cl | 4.802 |
| T12 | 0.68 |
| H-ht | 0.95 |
| Dili | 0.93 |
| Roa | 0.932 |
| Fdamdd | 0.647 |
| Skinsen | 0.202 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.347 |
| Bcf | 0.406 |
| Igc50 | 2.388 |
| Lc50 | 4.043 |
| Lc50dm | 5.477 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.975 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.091 |
| Nr-er-lbd | 0.145 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.623 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.414 |
| Sr-mmp | 0.728 |
| Sr-p53 | 0.093 |
| Vol | 404.108 |
| Dense | 0.975 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.712 |
| Fsp3 | 3.027 |
| Mce-18 | 0.364 |
| Natural product-likeness | 49.867 |
| Alarm nmr | -1.013 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |