| General Information | |
|---|---|
| ZINC ID | ZINC000045252986 |
| Molecular Weight (Da) | 304 |
| SMILES | CCC(C)(C)C(=O)Nc1ccc(C)c(CN2CCOCC2)c1 |
| Molecular Formula | C18N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.102 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.2 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 41.57 |
| 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 | 0.64698517 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.39 |
| Xlogp3 | 2.68 |
| Wlogp | 2.48 |
| Mlogp | 2.12 |
| Silicos-it log p | 3.53 |
| Consensus log p | 2.84 |
| Esol log s | -3.22 |
| Esol solubility (mg/ml) | 1.83E-01 |
| Esol solubility (mol/l) | 6.00E-04 |
| Esol class | Soluble |
| Ali log s | -3.21 |
| Ali solubility (mg/ml) | 1.90E-01 |
| Ali solubility (mol/l) | 6.23E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 3.20E-03 |
| Silicos-it solubility (mol/l) | 1.05E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 0 |
| Synthetic accessibility | 2.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.329 |
| Logd | 3.389 |
| Logp | 3.506 |
| F (20%) | 0.022 |
| F (30%) | 0.003 |
| Mdck | 2.03E-05 |
| Ppb | 0.7737 |
| Vdss | 1.34 |
| Fu | 0.2582 |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.538 |
| Cyp2c19-inh | 0.658 |
| Cyp2c19-sub | 0.897 |
| Cl | 11.888 |
| T12 | 0.27 |
| H-ht | 0.252 |
| Dili | 0.307 |
| Roa | 0.752 |
| Fdamdd | 0.065 |
| Skinsen | 0.663 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.852 |
| Bcf | 0.635 |
| Igc50 | 2.143 |
| Lc50 | 3.284 |
| Lc50dm | 3.684 |
| Nr-ar | 0.205 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.631 |
| Nr-aromatase | 0.04 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.152 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.087 |
| Sr-p53 | 0.029 |
| Vol | 331.799 |
| Dense | 0.917 |
| Flex | 13 |
| Nstereo | 0.462 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.908 |
| Fsp3 | 2.152 |
| Mce-18 | 0.611 |
| Natural product-likeness | 31.862 |
| Alarm nmr | -1.604 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |