| General Information | |
|---|---|
| ZINC ID | ZINC000045392281 |
| Molecular Weight (Da) | 347 |
| SMILES | c1ccc(COc2ccccc2-c2ccc(N3CCOCC3)nn2)cc1 |
| Molecular Formula | C21N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.421 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.118 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 47.48 |
| 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 | 1.1916542 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.14 |
| Xlogp3 | 3.05 |
| Wlogp | 3.03 |
| Mlogp | 2.65 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.13 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 0.0277 |
| Esol solubility (mol/l) | 0.0000798 |
| Esol class | Moderately |
| Ali log s | -3.71 |
| Ali solubility (mg/ml) | 0.0672 |
| Ali solubility (mol/l) | 0.000194 |
| Ali class | Soluble |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000364 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 0 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.773 |
| Logd | 3.302 |
| Logp | 3.636 |
| F (20%) | 0.189 |
| F (30%) | 0.042 |
| Mdck | - |
| Ppb | 96.38% |
| Vdss | 1.65 |
| Fu | 2.90% |
| Cyp1a2-inh | 0.917 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.065 |
| Cl | 8.312 |
| T12 | 0.178 |
| H-ht | 0.073 |
| Dili | 0.715 |
| Roa | 0.807 |
| Fdamdd | 0.036 |
| Skinsen | 0.57 |
| Ec | 0.003 |
| Ei | 0.139 |
| Respiratory | 0.568 |
| Bcf | 2.141 |
| Igc50 | 4.488 |
| Lc50 | 5.433 |
| Lc50dm | 5.639 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.087 |
| Nr-ahr | 0.233 |
| Nr-aromatase | 0.749 |
| Nr-er | 0.711 |
| Nr-er-lbd | 0.67 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.164 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.358 |
| Vol | 364.389 |
| Dense | 0.953 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.706 |
| Synth | 1.978 |
| Fsp3 | 0.238 |
| Mce-18 | 41.538 |
| Natural product-likeness | -1.645 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |