| General Information | |
|---|---|
| ZINC ID | ZINC000028955183 |
| Molecular Weight (Da) | 351 |
| SMILES | CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)C4)CC1 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.638 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 3.635 |
| Activity (Ki) in nM | 4677.351 |
| Polar Surface Area (PSA) | 39.34 |
| 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 | 0.74624365 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.49 |
| Xlogp3 | 3.5 |
| Wlogp | 3.23 |
| Mlogp | 3.12 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.48 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 1.83E-02 |
| Esol solubility (mol/l) | 5.22E-05 |
| Esol class | Moderately |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 3.44E-02 |
| Ali solubility (mol/l) | 9.79E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 2.68E-03 |
| Silicos-it solubility (mol/l) | 7.64E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.741 |
| Logd | 3.758 |
| Logp | 3.694 |
| F (20%) | 0.009 |
| F (30%) | 0.004 |
| Mdck | 1.00E-05 |
| Ppb | 0.8936 |
| Vdss | 2.308 |
| Fu | 0.0785 |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.177 |
| Cl | 4.715 |
| T12 | 0.278 |
| H-ht | 0.963 |
| Dili | 0.662 |
| Roa | 0.776 |
| Fdamdd | 0.818 |
| Skinsen | 0.859 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.982 |
| Bcf | 0.787 |
| Igc50 | 4.068 |
| Lc50 | 4.485 |
| Lc50dm | 5.146 |
| Nr-ar | 0.161 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.83 |
| Nr-aromatase | 0.221 |
| Nr-er | 0.116 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.375 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.237 |
| Sr-mmp | 0.199 |
| Sr-p53 | 0.028 |
| Vol | 374.884 |
| Dense | 0.937 |
| Flex | 26 |
| Nstereo | 0.115 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.876 |
| Fsp3 | 2.438 |
| Mce-18 | 0.591 |
| Natural product-likeness | 67.143 |
| Alarm nmr | -0.93 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |