| General Information | |
|---|---|
| ZINC ID | ZINC000045245932 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1 |
| Molecular Formula | C18N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.86 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.048 |
| Activity (Ki) in nM | 4.074 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.71545124 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3 |
| Xlogp3 | 2.49 |
| Wlogp | 2.26 |
| Mlogp | 1.7 |
| Silicos-it log p | 3.37 |
| Consensus log p | 2.56 |
| Esol log s | -3.12 |
| Esol solubility (mg/ml) | 0.242 |
| Esol solubility (mol/l) | 0.000758 |
| Esol class | Soluble |
| Ali log s | -3.28 |
| Ali solubility (mg/ml) | 0.168 |
| Ali solubility (mol/l) | 0.000526 |
| Ali class | Soluble |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 0.00318 |
| Silicos-it solubility (mol/l) | 0.00000995 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.59 |
| Logd | 3.393 |
| Logp | 2.965 |
| F (20%) | 0.899 |
| F (30%) | 0.004 |
| Mdck | 1.08E-05 |
| Ppb | 0.511 |
| Vdss | 1.239 |
| Fu | 0.6214 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.529 |
| Cyp2c19-inh | 0.775 |
| Cyp2c19-sub | 0.865 |
| Cl | 8.757 |
| T12 | 0.569 |
| H-ht | 0.394 |
| Dili | 0.086 |
| Roa | 0.96 |
| Fdamdd | 0.133 |
| Skinsen | 0.396 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.697 |
| Bcf | 0.434 |
| Igc50 | 2.085 |
| Lc50 | 3.363 |
| Lc50dm | 4.169 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.349 |
| Nr-aromatase | 0.572 |
| Nr-er | 0.138 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.132 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.053 |
| Sr-p53 | 0.009 |
| Vol | 342.796 |
| Dense | 0.931 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.907 |
| Synth | 3.189 |
| Fsp3 | 0.667 |
| Mce-18 | 31.733 |
| Natural product-likeness | -0.993 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |