| General Information | |
|---|---|
| ZINC ID | ZINC000026379989 |
| Molecular Weight (Da) | 384 |
| SMILES | Cc1c(CN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12 |
| Molecular Formula | C25N2O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.731 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.503 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.01571035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.6 |
| Xlogp3 | 4.65 |
| Wlogp | 4.09 |
| Mlogp | 3.74 |
| Silicos-it log p | 4.74 |
| Consensus log p | 4.16 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00162 |
| Esol solubility (mol/l) | 0.00000423 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00305 |
| Ali solubility (mol/l) | 0.00000794 |
| Ali class | Moderately |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000118 |
| Silicos-it solubility (mol/l) | 3.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.675 |
| Logd | 3.852 |
| Logp | 4.796 |
| F (20%) | 0.024 |
| F (30%) | 0.042 |
| Mdck | - |
| Ppb | 97.44% |
| Vdss | 0.868 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.756 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.373 |
| Cl | 5.393 |
| T12 | 0.056 |
| H-ht | 0.867 |
| Dili | 0.885 |
| Roa | 0.85 |
| Fdamdd | 0.805 |
| Skinsen | 0.267 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.591 |
| Bcf | 2.138 |
| Igc50 | 4.487 |
| Lc50 | 5.847 |
| Lc50dm | 5.534 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.666 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.549 |
| Nr-er-lbd | 0.264 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.702 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.33 |
| Sr-p53 | 0.363 |
| Vol | 411.383 |
| Dense | 0.934 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.517 |
| Synth | 2.2 |
| Fsp3 | 0.24 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.068 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |