| General Information | |
|---|---|
| ZINC ID | ZINC000045245692 |
| Molecular Weight (Da) | 303 |
| SMILES | CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CC1 |
| Molecular Formula | C17N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.456 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 2.22 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 54.46 |
| 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 | 0.57590591 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.55 |
| Xlogp3 | 1.36 |
| Wlogp | 1.56 |
| Mlogp | 1.46 |
| Silicos-it log p | 3.12 |
| Consensus log p | 2.01 |
| Esol log s | -2.38 |
| Esol solubility (mg/ml) | 1.25E+00 |
| Esol solubility (mol/l) | 4.13E-03 |
| Esol class | Soluble |
| Ali log s | -2.11 |
| Ali solubility (mg/ml) | 2.38E+00 |
| Ali solubility (mol/l) | 7.83E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.6 |
| Silicos-it solubility (mg/ml) | 7.60E-03 |
| Silicos-it solubility (mol/l) | 2.51E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| 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 | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.805 |
| Logd | 2.628 |
| Logp | 2.23 |
| F (20%) | 0.288 |
| F (30%) | 0.003 |
| Mdck | 7.58E-06 |
| Ppb | 0.4697 |
| Vdss | 1.285 |
| Fu | 0.5848 |
| Cyp1a2-inh | 0.07 |
| Cyp1a2-sub | 0.589 |
| Cyp2c19-inh | 0.543 |
| Cyp2c19-sub | 0.776 |
| Cl | 7.887 |
| T12 | 0.572 |
| H-ht | 0.302 |
| Dili | 0.041 |
| Roa | 0.921 |
| Fdamdd | 0.685 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.796 |
| Bcf | 0.058 |
| Igc50 | 1.821 |
| Lc50 | 2.626 |
| Lc50dm | 3.765 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.719 |
| Nr-aromatase | 0.35 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.127 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.031 |
| Sr-p53 | 0.043 |
| Vol | 316.944 |
| Dense | 0.957 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.922 |
| Fsp3 | 3.259 |
| Mce-18 | 0.647 |
| Natural product-likeness | 42.5 |
| Alarm nmr | -0.97 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |