| General Information | |
|---|---|
| ZINC ID | ZINC000082154194 |
| Molecular Weight (Da) | 382 |
| SMILES | Cn1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCOCC1)CC2 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.504 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 2.565 |
| Activity (Ki) in nM | 223.872 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.6631639 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.72 |
| Xlogp3 | 2.62 |
| Wlogp | 2.43 |
| Mlogp | 2.51 |
| Silicos-it log p | 3.26 |
| Consensus log p | 2.91 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 0.0485 |
| Esol solubility (mol/l) | 0.000127 |
| Esol class | Soluble |
| Ali log s | -3.06 |
| Ali solubility (mg/ml) | 0.331 |
| Ali solubility (mol/l) | 0.000867 |
| Ali class | Soluble |
| Silicos-it logsw | -4.52 |
| Silicos-it solubility (mg/ml) | 0.0115 |
| Silicos-it solubility (mol/l) | 0.0000302 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.406 |
| Logd | 2.386 |
| Logp | 2.536 |
| F (20%) | 0.605 |
| F (30%) | 0.68 |
| Mdck | - |
| Ppb | 73.83% |
| Vdss | 2.249 |
| Fu | 29.99% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.81 |
| Cyp2c19-inh | 0.146 |
| Cyp2c19-sub | 0.835 |
| Cl | 5.042 |
| T12 | 0.222 |
| H-ht | 0.923 |
| Dili | 0.323 |
| Roa | 0.803 |
| Fdamdd | 0.852 |
| Skinsen | 0.343 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.783 |
| Bcf | 0.817 |
| Igc50 | 2.704 |
| Lc50 | 3.073 |
| Lc50dm | 4.997 |
| Nr-ar | 0.12 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.317 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.048 |
| Sr-p53 | 0.03 |
| Vol | 400.97 |
| Dense | 0.951 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.801 |
| Synth | 2.537 |
| Fsp3 | 0.609 |
| Mce-18 | 67.568 |
| Natural product-likeness | -0.822 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |