| General Information | |
|---|---|
| ZINC ID | ZINC000040593142 |
| Molecular Weight (Da) | 342 |
| SMILES | O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.52 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.821 |
| Activity (Ki) in nM | 11.749 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.09864091 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.19 |
| Xlogp3 | 4.36 |
| Wlogp | 3.84 |
| Mlogp | 3.2 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.75 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.0000115 |
| Esol class | Moderately |
| Ali log s | -4.61 |
| Ali solubility (mg/ml) | 0.00849 |
| Ali solubility (mol/l) | 0.0000248 |
| Ali class | Moderately |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 0.000168 |
| Silicos-it solubility (mol/l) | 0.00000049 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.92 |
| Logd | 4.047 |
| Logp | 4.598 |
| F (20%) | 0.937 |
| F (30%) | 0.318 |
| Mdck | 2.00E-05 |
| Ppb | 0.9746 |
| Vdss | 1.283 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.546 |
| Cyp1a2-sub | 0.752 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.22 |
| Cl | 6.5 |
| T12 | 0.068 |
| H-ht | 0.961 |
| Dili | 0.554 |
| Roa | 0.892 |
| Fdamdd | 0.801 |
| Skinsen | 0.416 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.494 |
| Bcf | 1.103 |
| Igc50 | 3.829 |
| Lc50 | 4.252 |
| Lc50dm | 5.076 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.727 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.632 |
| Sr-mmp | 0.086 |
| Sr-p53 | 0.393 |
| Vol | 370.637 |
| Dense | 0.923 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.662 |
| Synth | 2.987 |
| Fsp3 | 0.261 |
| Mce-18 | 56.276 |
| Natural product-likeness | -0.889 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |