| General Information | |
|---|---|
| ZINC ID | ZINC000028114288 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCn1c(C)c(C(=O)c2cc(NC(=O)CN)cc3ccccc23)c2ccccc21 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.562 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.728 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 77.12 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10067594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.09 |
| Xlogp3 | 4.09 |
| Wlogp | 4.45 |
| Mlogp | 2.44 |
| Silicos-it log p | 4.56 |
| Consensus log p | 3.73 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 5.03E-03 |
| Esol solubility (mol/l) | 1.26E-05 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 1.54E-03 |
| Ali solubility (mol/l) | 3.85E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 2.82E-06 |
| Silicos-it solubility (mol/l) | 7.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.598 |
| Logd | 3.715 |
| Logp | 4.478 |
| F (20%) | 0.038 |
| F (30%) | 0.994 |
| Mdck | 9.79E-06 |
| Ppb | 0.9666 |
| Vdss | 1.829 |
| Fu | 0.0143 |
| Cyp1a2-inh | 0.862 |
| Cyp1a2-sub | 0.781 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.089 |
| Cl | 7.879 |
| T12 | 0.082 |
| H-ht | 0.565 |
| Dili | 0.906 |
| Roa | 0.115 |
| Fdamdd | 0.952 |
| Skinsen | 0.418 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.546 |
| Bcf | 1.737 |
| Igc50 | 4.958 |
| Lc50 | 5.794 |
| Lc50dm | 6.508 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.045 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.104 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.854 |
| Vol | 428.3 |
| Dense | 0.932 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.464 |
| Fsp3 | 2.311 |
| Mce-18 | 0.2 |
| Natural product-likeness | 23 |
| Alarm nmr | -1.064 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Accepted |
| Goldentriangle | Rejected |