| General Information | |
|---|---|
| ZINC ID | ZINC000040424297 |
| Molecular Weight (Da) | 435 |
| SMILES | O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O |
| Molecular Formula | C25N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.709 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.656 |
| Activity (Ki) in nM | 8.913 |
| Polar Surface Area (PSA) | 65.12 |
| 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 | 0.87383759 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.05 |
| Xlogp3 | 2.42 |
| Wlogp | 1.93 |
| Mlogp | 2.92 |
| Silicos-it log p | 2.23 |
| Consensus log p | 2.71 |
| Esol log s | -3.94 |
| Esol solubility (mg/ml) | 0.0499 |
| Esol solubility (mol/l) | 0.000115 |
| Esol class | Soluble |
| Ali log s | -3.43 |
| Ali solubility (mg/ml) | 0.161 |
| Ali solubility (mol/l) | 0.000372 |
| Ali class | Soluble |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 0.000701 |
| Silicos-it solubility (mol/l) | 0.00000161 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.23 |
| 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 | 1 |
| Synthetic accessibility | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.76 |
| Logd | 3.298 |
| Logp | 3.888 |
| F (20%) | 0.975 |
| F (30%) | 0.994 |
| Mdck | 3.21E-05 |
| Ppb | 0.8833 |
| Vdss | 1.222 |
| Fu | 0.0936 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.254 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.913 |
| Cl | 4.359 |
| T12 | 0.101 |
| H-ht | 0.854 |
| Dili | 0.944 |
| Roa | 0.682 |
| Fdamdd | 0.478 |
| Skinsen | 0.374 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.628 |
| Bcf | 0.485 |
| Igc50 | 2.109 |
| Lc50 | 3.671 |
| Lc50dm | 3.345 |
| Nr-ar | 0.82 |
| Nr-ar-lbd | 0.224 |
| Nr-ahr | 0.665 |
| Nr-aromatase | 0.293 |
| Nr-er | 0.493 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.25 |
| Sr-p53 | 0.087 |
| Vol | 447.44 |
| Dense | 0.97 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.799 |
| Synth | 3.043 |
| Fsp3 | 0.44 |
| Mce-18 | 87.5 |
| Natural product-likeness | -1.192 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |