| General Information | |
|---|---|
| ZINC ID | ZINC000028460348 |
| Molecular Weight (Da) | 349 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2cccc(OC)c2)c2ccccc21 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.884 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 5.592 |
| Activity (Ki) in nM | 61.6595 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.171 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.91 |
| Xlogp3 | 5.38 |
| Wlogp | 5.57 |
| Mlogp | 3.55 |
| Silicos-it log p | 5.91 |
| Consensus log p | 4.86 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00177 |
| Esol solubility (mol/l) | 0.00000507 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 0.000567 |
| Ali solubility (mol/l) | 0.00000162 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 0.00000541 |
| Silicos-it solubility (mol/l) | 1.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.73 |
| Logd | 4.54 |
| Logp | 5.627 |
| F (20%) | 0.429 |
| F (30%) | 0.687 |
| Mdck | - |
| Ppb | 97.47% |
| Vdss | 0.571 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.776 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.328 |
| Cl | 8.983 |
| T12 | 0.062 |
| H-ht | 0.199 |
| Dili | 0.836 |
| Roa | 0.129 |
| Fdamdd | 0.887 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.214 |
| Respiratory | 0.529 |
| Bcf | 2.582 |
| Igc50 | 5.214 |
| Lc50 | 6.851 |
| Lc50dm | 6.48 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.633 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.577 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.302 |
| Sr-atad5 | 0.143 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.293 |
| Sr-p53 | 0.039 |
| Vol | 388.18 |
| Dense | 0.9 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.393 |
| Synth | 2.052 |
| Fsp3 | 0.348 |
| Mce-18 | 17 |
| Natural product-likeness | -0.755 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |