| General Information | |
|---|---|
| ZINC ID | ZINC000299834357 |
| Molecular Weight (Da) | 380 |
| SMILES | CC(C)(NC(=O)c1nn(CC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.464 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.182 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.01 |
| Xlogp3 | 2.97 |
| Wlogp | 3.53 |
| Mlogp | 3.01 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.25 |
| Esol log s | -3.96 |
| Esol solubility (mg/ml) | 0.0417 |
| Esol solubility (mol/l) | 0.00011 |
| Esol class | Soluble |
| Ali log s | -3.81 |
| Ali solubility (mg/ml) | 0.0585 |
| Ali solubility (mol/l) | 0.000154 |
| Ali class | Soluble |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.000883 |
| Silicos-it solubility (mol/l) | 0.00000233 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.086 |
| Logd | 3.577 |
| Logp | 4.044 |
| F (20%) | 0.007 |
| F (30%) | 0.13 |
| Mdck | 2.92E-05 |
| Ppb | 0.9677 |
| Vdss | 1.799 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.06 |
| Cyp1a2-sub | 0.166 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.749 |
| Cl | 8.023 |
| T12 | 0.073 |
| H-ht | 0.779 |
| Dili | 0.462 |
| Roa | 0.684 |
| Fdamdd | 0.933 |
| Skinsen | 0.119 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.775 |
| Bcf | 1.198 |
| Igc50 | 3.323 |
| Lc50 | 4.982 |
| Lc50dm | 4.053 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.114 |
| Nr-aromatase | 0.396 |
| Nr-er | 0.213 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.484 |
| Sr-p53 | 0.092 |
| Vol | 398.334 |
| Dense | 0.952 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.863 |
| Synth | 3.578 |
| Fsp3 | 0.565 |
| Mce-18 | 94.5 |
| Natural product-likeness | -0.894 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |