| General Information | |
|---|---|
| ZINC ID | ZINC000045288851 |
| Molecular Weight (Da) | 317 |
| SMILES | CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCC1 |
| Molecular Formula | C18N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.057 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 2.676 |
| Activity (Ki) in nM | 44.668 |
| 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 | 0.71228432 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.78 |
| Xlogp3 | 1.9 |
| Wlogp | 2.02 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.37 |
| Consensus log p | 2.35 |
| Esol log s | -2.8 |
| Esol solubility (mg/ml) | 5.01E-01 |
| Esol solubility (mol/l) | 1.58E-03 |
| Esol class | Soluble |
| Ali log s | -2.67 |
| Ali solubility (mg/ml) | 6.84E-01 |
| Ali solubility (mol/l) | 2.16E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.87 |
| Silicos-it solubility (mg/ml) | 4.25E-03 |
| Silicos-it solubility (mol/l) | 1.34E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.89 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.052 |
| Logd | 2.979 |
| Logp | 2.558 |
| F (20%) | 0.478 |
| F (30%) | 0.004 |
| Mdck | 8.55E-06 |
| Ppb | 0.488 |
| Vdss | 1.327 |
| Fu | 0.5373 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.697 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.776 |
| Cl | 7.993 |
| T12 | 0.527 |
| H-ht | 0.322 |
| Dili | 0.039 |
| Roa | 0.931 |
| Fdamdd | 0.616 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.765 |
| Bcf | 0.137 |
| Igc50 | 1.845 |
| Lc50 | 2.743 |
| Lc50dm | 3.841 |
| Nr-ar | 0.114 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.741 |
| Nr-aromatase | 0.759 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.163 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.048 |
| Sr-p53 | 0.046 |
| Vol | 334.24 |
| Dense | 0.949 |
| Flex | 18 |
| Nstereo | 0.278 |
| 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 | 0.926 |
| Fsp3 | 3.225 |
| Mce-18 | 0.667 |
| Natural product-likeness | 43.067 |
| Alarm nmr | -0.874 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |