| General Information | |
|---|---|
| ZINC ID | ZINC000068107036 |
| Molecular Weight (Da) | 330 |
| SMILES | C[C@@H](NC(=O)c1nc(N2CCOCC2)n2ccccc12)C(C)(C)C |
| Molecular Formula | C18N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.449 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.661 |
| Activity (Ki) in nM | 5.37 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.55581569 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.61 |
| Xlogp3 | 3.7 |
| Wlogp | 1.95 |
| Mlogp | 1.92 |
| Silicos-it log p | 1.78 |
| Consensus log p | 2.59 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 2.25E-02 |
| Esol solubility (mol/l) | 6.81E-05 |
| Esol class | Moderately |
| Ali log s | -4.63 |
| Ali solubility (mg/ml) | 7.80E-03 |
| Ali solubility (mol/l) | 2.36E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.89 |
| Silicos-it solubility (mg/ml) | 4.25E-02 |
| Silicos-it solubility (mol/l) | 1.29E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.676 |
| Logd | 3.735 |
| Logp | 3.681 |
| F (20%) | 0.006 |
| F (30%) | 0.009 |
| Mdck | 3.72E-05 |
| Ppb | 0.8713 |
| Vdss | 0.814 |
| Fu | 0.1332 |
| Cyp1a2-inh | 0.441 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.642 |
| Cyp2c19-sub | 0.656 |
| Cl | 7.248 |
| T12 | 0.328 |
| H-ht | 0.582 |
| Dili | 0.55 |
| Roa | 0.004 |
| Fdamdd | 0.502 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.091 |
| Bcf | 0.899 |
| Igc50 | 2.12 |
| Lc50 | 3.632 |
| Lc50dm | 4.042 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.074 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.295 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.113 |
| Sr-p53 | 0.016 |
| Vol | 342.6 |
| Dense | 0.964 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.938 |
| Fsp3 | 3.057 |
| Mce-18 | 0.556 |
| Natural product-likeness | 62.429 |
| Alarm nmr | -1.591 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |