| General Information | |
|---|---|
| ZINC ID | ZINC000045300696 |
| Molecular Weight (Da) | 346 |
| SMILES | CC1(C)C(C(=O)c2cn(CCc3cccnc3)c3ccccc23)C1(C)C |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.982 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.27 |
| Activity (Ki) in nM | 19.498 |
| Polar Surface Area (PSA) | 34.89 |
| 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 | 1.09399187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.12 |
| Xlogp3 | 4.62 |
| Wlogp | 5.14 |
| Mlogp | 3.28 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.29 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 3.50E-03 |
| Esol solubility (mol/l) | 1.01E-05 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 2.89E-03 |
| Ali solubility (mol/l) | 8.35E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 1.23E-05 |
| Silicos-it solubility (mol/l) | 3.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.205 |
| Logd | 4.054 |
| Logp | 4.773 |
| F (20%) | 0.374 |
| F (30%) | 0.032 |
| Mdck | 2.47E-05 |
| Ppb | 0.9394 |
| Vdss | 2.835 |
| Fu | 0.0463 |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.69 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.62 |
| Cl | 4.596 |
| T12 | 0.078 |
| H-ht | 0.166 |
| Dili | 0.93 |
| Roa | 0.559 |
| Fdamdd | 0.916 |
| Skinsen | 0.351 |
| Ec | 0.003 |
| Ei | 0.085 |
| Respiratory | 0.948 |
| Bcf | 2.436 |
| Igc50 | 4.87 |
| Lc50 | 6.477 |
| Lc50dm | 6.343 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.477 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.224 |
| Nr-er-lbd | 0.503 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.508 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.496 |
| Sr-p53 | 0.019 |
| Vol | 381.83 |
| Dense | 0.907 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.599 |
| Fsp3 | 2.458 |
| Mce-18 | 0.391 |
| Natural product-likeness | 54.688 |
| Alarm nmr | -0.742 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |