| General Information | |
|---|---|
| ZINC ID | ZINC000096938081 |
| Molecular Weight (Da) | 378 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)CN3CCN(C)CC3)ccc21 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.357 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.927 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 1.12701284 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.04 |
| Xlogp3 | 4.63 |
| Wlogp | 3.65 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.92 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.00396 |
| Esol solubility (mol/l) | 0.0000105 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.0042 |
| Ali solubility (mol/l) | 0.0000111 |
| Ali class | Moderately |
| Silicos-it logsw | -6.6 |
| Silicos-it solubility (mg/ml) | 0.0000942 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.494 |
| Logd | 3.995 |
| Logp | 4.523 |
| F (20%) | 0.085 |
| F (30%) | 0.034 |
| Mdck | - |
| Ppb | 89.59% |
| Vdss | 2.179 |
| Fu | 3.90% |
| Cyp1a2-inh | 0.636 |
| Cyp1a2-sub | 0.96 |
| Cyp2c19-inh | 0.548 |
| Cyp2c19-sub | 0.938 |
| Cl | 11.393 |
| T12 | 0.032 |
| H-ht | 0.369 |
| Dili | 0.908 |
| Roa | 0.713 |
| Fdamdd | 0.866 |
| Skinsen | 0.208 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.453 |
| Bcf | 1.236 |
| Igc50 | 4.676 |
| Lc50 | 6.028 |
| Lc50dm | 5.205 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.79 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.132 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.15 |
| Sr-p53 | 0.742 |
| Vol | 412.76 |
| Dense | 0.914 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.451 |
| Synth | 2.132 |
| Fsp3 | 0.458 |
| Mce-18 | 46.8 |
| Natural product-likeness | -1.099 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |