| General Information | |
|---|---|
| ZINC ID | ZINC000071296962 |
| Molecular Weight (Da) | 386 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.844 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.955 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.74520528 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.95 |
| Xlogp3 | 4.49 |
| Wlogp | 3.68 |
| Mlogp | 3.54 |
| Silicos-it log p | 3.26 |
| Consensus log p | 3.78 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 5.81E-03 |
| Esol solubility (mol/l) | 1.51E-05 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 1.86E-03 |
| Ali solubility (mol/l) | 4.83E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 3.96E-03 |
| Silicos-it solubility (mol/l) | 1.03E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.824 |
| Logd | 4.027 |
| Logp | 4.647 |
| F (20%) | 0.96 |
| F (30%) | 0.267 |
| Mdck | 1.42E-05 |
| Ppb | 0.96 |
| Vdss | 0.945 |
| Fu | 0.0255 |
| Cyp1a2-inh | 0.057 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.864 |
| Cl | 3.487 |
| T12 | 0.195 |
| H-ht | 0.248 |
| Dili | 0.505 |
| Roa | 0.874 |
| Fdamdd | 0.123 |
| Skinsen | 0.69 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.274 |
| Bcf | 0.903 |
| Igc50 | 3.983 |
| Lc50 | 4.868 |
| Lc50dm | 4.369 |
| Nr-ar | 0.403 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.662 |
| Nr-aromatase | 0.475 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.232 |
| Sr-mmp | 0.678 |
| Sr-p53 | 0.284 |
| Vol | 418.083 |
| Dense | 0.922 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.807 |
| Fsp3 | 2.044 |
| Mce-18 | 0.652 |
| Natural product-likeness | 49 |
| Alarm nmr | -1.573 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |