| General Information | |
|---|---|
| ZINC ID | ZINC000045367457 |
| Molecular Weight (Da) | 255 |
| SMILES | Cc1ccccc1-c1ccc(N2CCOCC2)nn1 |
| Molecular Formula | C15N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.386 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 3.037 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 0.99472034 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.69 |
| Xlogp3 | 1.95 |
| Wlogp | 1.91 |
| Mlogp | 2.03 |
| Silicos-it log p | 2.87 |
| Consensus log p | 2.29 |
| Esol log s | -2.99 |
| Esol solubility (mg/ml) | 2.63E-01 |
| Esol solubility (mol/l) | 1.03E-03 |
| Esol class | Soluble |
| Ali log s | -2.38 |
| Ali solubility (mg/ml) | 1.07E+00 |
| Ali solubility (mol/l) | 4.19E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.75 |
| Silicos-it solubility (mg/ml) | 4.57E-03 |
| Silicos-it solubility (mol/l) | 1.79E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.628 |
| Logd | 2.75 |
| Logp | 2.77 |
| F (20%) | 0.003 |
| F (30%) | 0.014 |
| Mdck | 3.16E-05 |
| Ppb | 0.7815 |
| Vdss | 1.804 |
| Fu | 0.1709 |
| Cyp1a2-inh | 0.922 |
| Cyp1a2-sub | 0.137 |
| Cyp2c19-inh | 0.739 |
| Cyp2c19-sub | 0.261 |
| Cl | 6.588 |
| T12 | 0.214 |
| H-ht | 0.154 |
| Dili | 0.485 |
| Roa | 0.77 |
| Fdamdd | 0.033 |
| Skinsen | 0.48 |
| Ec | 0.008 |
| Ei | 0.632 |
| Respiratory | 0.857 |
| Bcf | 1.144 |
| Igc50 | 3.247 |
| Lc50 | 3.518 |
| Lc50dm | 5.407 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.151 |
| Nr-er | 0.636 |
| Nr-er-lbd | 0.342 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.059 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.066 |
| Sr-p53 | 0.029 |
| Vol | 268.289 |
| Dense | 0.951 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.825 |
| Fsp3 | 1.959 |
| Mce-18 | 0.333 |
| Natural product-likeness | 33.6 |
| Alarm nmr | -2.124 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |