| General Information | |
|---|---|
| ZINC ID | ZINC000040874682 |
| Molecular Weight (Da) | 367 |
| SMILES | Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.703 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.079 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.97673118 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.44 |
| Xlogp3 | 4.09 |
| Wlogp | 4.41 |
| Mlogp | 2.88 |
| Silicos-it log p | 4.33 |
| Consensus log p | 3.83 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 1.01E-02 |
| Esol solubility (mol/l) | 2.74E-05 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 2.76E-03 |
| Ali solubility (mol/l) | 7.52E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 3.24E-05 |
| Silicos-it solubility (mol/l) | 8.81E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.749 |
| Logd | 3.948 |
| Logp | 3.983 |
| F (20%) | 0.031 |
| F (30%) | 0.004 |
| Mdck | 1.87E-05 |
| Ppb | 0.9606 |
| Vdss | 0.877 |
| Fu | 0.0313 |
| Cyp1a2-inh | 0.632 |
| Cyp1a2-sub | 0.621 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.253 |
| Cl | 4.863 |
| T12 | 0.254 |
| H-ht | 0.848 |
| Dili | 0.362 |
| Roa | 0.739 |
| Fdamdd | 0.91 |
| Skinsen | 0.226 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.17 |
| Bcf | 1.292 |
| Igc50 | 4.37 |
| Lc50 | 4.946 |
| Lc50dm | 6.01 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.16 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.166 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.72 |
| Sr-mmp | 0.616 |
| Sr-p53 | 0.016 |
| Vol | 395.514 |
| Dense | 0.928 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.843 |
| Fsp3 | 2.917 |
| Mce-18 | 0.455 |
| Natural product-likeness | 39.312 |
| Alarm nmr | -1.008 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |