| General Information | |
|---|---|
| ZINC ID | ZINC000043013095 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21 |
| Molecular Formula | C26N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.064 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 7.142 |
| Activity (Ki) in nM | 0.4571 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.22 |
| Xlogp3 | 7.12 |
| Wlogp | 6.78 |
| Mlogp | 4.6 |
| Silicos-it log p | 6.92 |
| Consensus log p | 5.93 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.0000815 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000147 |
| Ali solubility (mol/l) | 3.97E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.34 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 4.53E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.314 |
| Logd | 5.211 |
| Logp | 6.906 |
| F (20%) | 0.837 |
| F (30%) | 0.995 |
| Mdck | - |
| Ppb | 99.09% |
| Vdss | 1.213 |
| Fu | 0.38% |
| Cyp1a2-inh | 0.756 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.74 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.752 |
| T12 | 0.009 |
| H-ht | 0.09 |
| Dili | 0.918 |
| Roa | 0.149 |
| Fdamdd | 0.482 |
| Skinsen | 0.459 |
| Ec | 0.003 |
| Ei | 0.944 |
| Respiratory | 0.134 |
| Bcf | 1.669 |
| Igc50 | 5.463 |
| Lc50 | 6.228 |
| Lc50dm | 6.643 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.613 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.724 |
| Nr-er-lbd | 0.808 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.448 |
| Sr-hse | 0.211 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.529 |
| Vol | 417.449 |
| Dense | 0.884 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.26 |
| Synth | 2.158 |
| Fsp3 | 0.269 |
| Mce-18 | 21 |
| Natural product-likeness | -0.688 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |