| General Information | |
|---|---|
| ZINC ID | ZINC000045316242 |
| Molecular Weight (Da) | 354 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOC3=O)c3ccccc23)C1(C)C |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.115 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.9 |
| Activity (Ki) in nM | 0.071 |
| Polar Surface Area (PSA) | 51.54 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93501615 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.28 |
| Xlogp3 | 3.41 |
| Wlogp | 3.58 |
| Mlogp | 2.54 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.28 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 0.0274 |
| Esol solubility (mol/l) | 0.0000773 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 0.0238 |
| Ali solubility (mol/l) | 0.0000673 |
| Ali class | Moderately |
| Silicos-it logsw | -5.09 |
| Silicos-it solubility (mg/ml) | 0.00285 |
| Silicos-it solubility (mol/l) | 0.00000804 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.854 |
| Logd | 3.723 |
| Logp | 4.38 |
| F (20%) | 0.007 |
| F (30%) | 0.376 |
| Mdck | 2.23E-05 |
| Ppb | 0.9013 |
| Vdss | 1.033 |
| Fu | 0.0913 |
| Cyp1a2-inh | 0.102 |
| Cyp1a2-sub | 0.255 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.841 |
| Cl | 2.412 |
| T12 | 0.066 |
| H-ht | 0.575 |
| Dili | 0.763 |
| Roa | 0.609 |
| Fdamdd | 0.424 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.514 |
| Bcf | 0.978 |
| Igc50 | 4.351 |
| Lc50 | 5.385 |
| Lc50dm | 5.87 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.815 |
| Nr-aromatase | 0.384 |
| Nr-er | 0.284 |
| Nr-er-lbd | 0.447 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.247 |
| Sr-p53 | 0.589 |
| Vol | 370.092 |
| Dense | 0.957 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.764 |
| Synth | 2.726 |
| Fsp3 | 0.524 |
| Mce-18 | 60.125 |
| Natural product-likeness | -1.015 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |