| General Information | |
|---|---|
| ZINC ID | ZINC000042967152 |
| Molecular Weight (Da) | 355 |
| SMILES | CCCc1ccc(C(=O)c2cn(CCC)c3ccccc23)c2ccccc12 |
| Molecular Formula | C25N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.463 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.686 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.02 |
| Xlogp3 | 6.76 |
| Wlogp | 6.39 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.52 |
| Consensus log p | 5.62 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.000133 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -7.03 |
| Ali solubility (mg/ml) | 0.0000333 |
| Ali solubility (mol/l) | 9.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 0.0000004 |
| Silicos-it solubility (mol/l) | 1.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.426 |
| Logd | 4.985 |
| Logp | 6.611 |
| F (20%) | 0.783 |
| F (30%) | 0.993 |
| Mdck | 1.07E-05 |
| Ppb | 0.99 |
| Vdss | 1.138 |
| Fu | 0.0038 |
| Cyp1a2-inh | 0.773 |
| Cyp1a2-sub | 0.226 |
| Cyp2c19-inh | 0.764 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.081 |
| T12 | 0.011 |
| H-ht | 0.094 |
| Dili | 0.898 |
| Roa | 0.19 |
| Fdamdd | 0.487 |
| Skinsen | 0.285 |
| Ec | 0.003 |
| Ei | 0.938 |
| Respiratory | 0.111 |
| Bcf | 1.907 |
| Igc50 | 5.375 |
| Lc50 | 6.246 |
| Lc50dm | 6.663 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.788 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.794 |
| Nr-er-lbd | 0.854 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.561 |
| Sr-hse | 0.168 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.461 |
| Vol | 400.153 |
| Dense | 0.888 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.367 |
| Synth | 2.141 |
| Fsp3 | 0.24 |
| Mce-18 | 21 |
| Natural product-likeness | -0.749 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |