| General Information | |
|---|---|
| ZINC ID | ZINC000096938372 |
| Molecular Weight (Da) | 404 |
| SMILES | O=C(c1ccc2c(c1)c1ccccc1n2CCCN1CCCCC1)N1CCCCC1 |
| Molecular Formula | C26N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.541 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.888 |
| Activity (Ki) in nM | 2187.762 |
| 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 | 0.91250318 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.28 |
| Xlogp3 | 4.82 |
| Wlogp | 4.54 |
| Mlogp | 4.03 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.46 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 2.01E-03 |
| Esol solubility (mol/l) | 4.97E-06 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 2.85E-03 |
| Ali solubility (mol/l) | 7.06E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.66 |
| Silicos-it solubility (mg/ml) | 8.75E-05 |
| Silicos-it solubility (mol/l) | 2.17E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.52 |
| Logd | 3.528 |
| Logp | 4.836 |
| F (20%) | 0.129 |
| F (30%) | 0.006 |
| Mdck | 9.76E-06 |
| Ppb | 0.9023 |
| Vdss | 2.364 |
| Fu | 0.0613 |
| Cyp1a2-inh | 0.306 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.164 |
| Cyp2c19-sub | 0.255 |
| Cl | 4.893 |
| T12 | 0.022 |
| H-ht | 0.806 |
| Dili | 0.906 |
| Roa | 0.415 |
| Fdamdd | 0.628 |
| Skinsen | 0.481 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.572 |
| Bcf | 1.183 |
| Igc50 | 4.735 |
| Lc50 | 5.337 |
| Lc50dm | 4.735 |
| Nr-ar | 0.453 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.54 |
| Nr-aromatase | 0.621 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.465 |
| Sr-mmp | 0.259 |
| Sr-p53 | 0.528 |
| Vol | 438.795 |
| Dense | 0.919 |
| Flex | 28 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.579 |
| Fsp3 | 2.114 |
| Mce-18 | 0.5 |
| Natural product-likeness | 60.308 |
| Alarm nmr | -1.162 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |