| General Information | |
|---|---|
| ZINC ID | ZINC000014975821 |
| Molecular Weight (Da) | 370 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.559 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.075 |
| Activity (Ki) in nM | 91.201 |
| Polar Surface Area (PSA) | 54.7 |
| 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 | 0.6821872 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.63 |
| Xlogp3 | 3.05 |
| Wlogp | 3.16 |
| Mlogp | 1.88 |
| Silicos-it log p | 3.69 |
| Consensus log p | 3.08 |
| Esol log s | -3.98 |
| Esol solubility (mg/ml) | 3.92E-02 |
| Esol solubility (mol/l) | 1.06E-04 |
| Esol class | Soluble |
| Ali log s | -3.86 |
| Ali solubility (mg/ml) | 5.06E-02 |
| Ali solubility (mol/l) | 1.36E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.9 |
| Silicos-it solubility (mg/ml) | 4.67E-03 |
| Silicos-it solubility (mol/l) | 1.26E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.457 |
| Logd | 3.465 |
| Logp | 3.785 |
| F (20%) | 0.912 |
| F (30%) | 0.049 |
| Mdck | 1.47E-05 |
| Ppb | 0.7346 |
| Vdss | 2.211 |
| Fu | 0.3227 |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.58 |
| Cyp2c19-sub | 0.831 |
| Cl | 8.928 |
| T12 | 0.071 |
| H-ht | 0.269 |
| Dili | 0.628 |
| Roa | 0.541 |
| Fdamdd | 0.166 |
| Skinsen | 0.689 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.73 |
| Bcf | 0.879 |
| Igc50 | 4.154 |
| Lc50 | 4.807 |
| Lc50dm | 5.62 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.637 |
| Nr-aromatase | 0.086 |
| Nr-er | 0.276 |
| Nr-er-lbd | 0.082 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.411 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.291 |
| Sr-p53 | 0.24 |
| Vol | 390.024 |
| Dense | 0.949 |
| 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 | 4 |
| Synth | 0.818 |
| Fsp3 | 2.691 |
| Mce-18 | 0.591 |
| Natural product-likeness | 62.4 |
| Alarm nmr | -0.616 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |