| General Information | |
|---|---|
| ZINC ID | ZINC000014975738 |
| Molecular Weight (Da) | 339 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.064 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.935 |
| Activity (Ki) in nM | 0.17 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.77 |
| Xlogp3 | 4.34 |
| Wlogp | 4.93 |
| Mlogp | 3.3 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.25 |
| Esol log s | -4.68 |
| Esol solubility (mg/ml) | 0.00707 |
| Esol solubility (mol/l) | 0.0000208 |
| Esol class | Moderately |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 0.00661 |
| Ali solubility (mol/l) | 0.0000195 |
| Ali class | Moderately |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 0.000536 |
| Silicos-it solubility (mol/l) | 0.00000158 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.247 |
| Logd | 4.059 |
| Logp | 5.054 |
| F (20%) | 0.009 |
| F (30%) | 0.033 |
| Mdck | 2.04E-05 |
| Ppb | 0.9538 |
| Vdss | 0.959 |
| Fu | 0.0478 |
| Cyp1a2-inh | 0.109 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.465 |
| Cl | 5.407 |
| T12 | 0.027 |
| H-ht | 0.336 |
| Dili | 0.38 |
| Roa | 0.388 |
| Fdamdd | 0.91 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.146 |
| Respiratory | 0.931 |
| Bcf | 2.553 |
| Igc50 | 4.781 |
| Lc50 | 5.904 |
| Lc50dm | 6.491 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.117 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.247 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.354 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.222 |
| Sr-mmp | 0.577 |
| Sr-p53 | 0.01 |
| Vol | 370.237 |
| Dense | 0.916 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.739 |
| Synth | 2.618 |
| Fsp3 | 0.591 |
| Mce-18 | 61.429 |
| Natural product-likeness | -0.503 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |