| General Information | |
|---|---|
| ZINC ID | ZINC000096938387 |
| Molecular Weight (Da) | 393 |
| SMILES | CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCN(C)CC3)ccc21 |
| Molecular Formula | C23N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.726 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.114 |
| Activity (Ki) in nM | 3388.442 |
| Polar Surface Area (PSA) | 54.78 |
| 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 | 0.71157836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.68 |
| Xlogp3 | 2.73 |
| Wlogp | 2.37 |
| Mlogp | 2.5 |
| Silicos-it log p | 3.04 |
| Consensus log p | 2.86 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 5.32E-02 |
| Esol solubility (mol/l) | 1.35E-04 |
| Esol class | Soluble |
| Ali log s | -3.53 |
| Ali solubility (mg/ml) | 1.15E-01 |
| Ali solubility (mol/l) | 2.92E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 1.33E-03 |
| Silicos-it solubility (mol/l) | 3.39E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| 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 | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.189 |
| Logd | 2.989 |
| Logp | 2.911 |
| F (20%) | 0.045 |
| F (30%) | 0.01 |
| Mdck | 2.22E-05 |
| Ppb | 0.8501 |
| Vdss | 2.3 |
| Fu | 0.0999 |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.516 |
| Cyp2c19-sub | 0.9 |
| Cl | 4.909 |
| T12 | 0.199 |
| H-ht | 0.466 |
| Dili | 0.719 |
| Roa | 0.545 |
| Fdamdd | 0.722 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.152 |
| Bcf | 0.608 |
| Igc50 | 3.343 |
| Lc50 | 4.371 |
| Lc50dm | 4.353 |
| Nr-ar | 0.731 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.739 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.36 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.017 |
| Sr-p53 | 0.205 |
| Vol | 410.408 |
| Dense | 0.958 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.625 |
| Fsp3 | 2.134 |
| Mce-18 | 0.391 |
| Natural product-likeness | 49.5 |
| Alarm nmr | -1.14 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |