| General Information | |
|---|---|
| ZINC ID | ZINC000035846665 |
| Molecular Weight (Da) | 366 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3C(=O)CCC3=O)c3ccccc23)C1(C)C |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.981 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.748 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 59.38 |
| 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 | 0.84363031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.2 |
| Xlogp3 | 2.66 |
| Wlogp | 3.27 |
| Mlogp | 2.27 |
| Silicos-it log p | 3.95 |
| Consensus log p | 3.07 |
| Esol log s | -3.7 |
| Esol solubility (mg/ml) | 7.24E-02 |
| Esol solubility (mol/l) | 1.97E-04 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 1.01E-01 |
| Ali solubility (mol/l) | 2.76E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 1.12E-03 |
| Silicos-it solubility (mol/l) | 3.06E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.65 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.489 |
| Logd | 3.618 |
| Logp | 4.16 |
| F (20%) | 0.036 |
| F (30%) | 0.112 |
| Mdck | 1.89E-05 |
| Ppb | 0.9252 |
| Vdss | 1.067 |
| Fu | 0.0406 |
| Cyp1a2-inh | 0.254 |
| Cyp1a2-sub | 0.348 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.188 |
| Cl | 4.184 |
| T12 | 0.116 |
| H-ht | 0.114 |
| Dili | 0.922 |
| Roa | 0.103 |
| Fdamdd | 0.419 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.534 |
| Respiratory | 0.635 |
| Bcf | 1.054 |
| Igc50 | 4.732 |
| Lc50 | 5.787 |
| Lc50dm | 5.694 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.482 |
| Nr-aromatase | 0.729 |
| Nr-er | 0.554 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.367 |
| Vol | 384.751 |
| Dense | 0.952 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.657 |
| Fsp3 | 2.871 |
| Mce-18 | 0.409 |
| Natural product-likeness | 59.226 |
| Alarm nmr | -0.545 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |