| General Information | |
|---|---|
| ZINC ID | ZINC000071318857 |
| Molecular Weight (Da) | 423 |
| SMILES | CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)cc1 |
| Molecular Formula | C25N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.243 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.655 |
| Activity (Ki) in nM | 48.978 |
| Polar Surface Area (PSA) | 55.89 |
| 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 | 0.7845 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.82 |
| Xlogp3 | 4.19 |
| Wlogp | 3.48 |
| Mlogp | 3.44 |
| Silicos-it log p | 2.87 |
| Consensus log p | 3.56 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 5.03E-03 |
| Esol solubility (mol/l) | 1.19E-05 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 3.57E-03 |
| Ali solubility (mol/l) | 8.46E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.15 |
| Silicos-it solubility (mg/ml) | 3.01E-04 |
| Silicos-it solubility (mol/l) | 7.13E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.38 |
| Logd | 3.609 |
| Logp | 4.268 |
| F (20%) | 0.014 |
| F (30%) | 0.37 |
| Mdck | 1.16E-05 |
| Ppb | 0.9469 |
| Vdss | 1.746 |
| Fu | 0.0638 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.632 |
| Cyp2c19-sub | 0.691 |
| Cl | 3.322 |
| T12 | 0.339 |
| H-ht | 0.36 |
| Dili | 0.767 |
| Roa | 0.849 |
| Fdamdd | 0.079 |
| Skinsen | 0.258 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.88 |
| Bcf | 0.605 |
| Igc50 | 3.351 |
| Lc50 | 4.512 |
| Lc50dm | 4.096 |
| Nr-ar | 0.379 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.736 |
| Nr-aromatase | 0.062 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.702 |
| Sr-p53 | 0.656 |
| Vol | 455.763 |
| Dense | 0.927 |
| Flex | 21 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.796 |
| Fsp3 | 2.067 |
| Mce-18 | 0.44 |
| Natural product-likeness | 47.833 |
| Alarm nmr | -1.704 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |