| General Information | |
|---|---|
| ZINC ID | ZINC000072118397 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21 |
| Molecular Formula | C26N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.108 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.809 |
| Activity (Ki) in nM | 6.3096 |
| 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 | 1.216 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.88 |
| Xlogp3 | 6.7 |
| Wlogp | 6.73 |
| Mlogp | 4.56 |
| Silicos-it log p | 6.55 |
| Consensus log p | 5.69 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.000136 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 0.0000398 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 4.03E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.78 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.009 |
| Logd | 4.904 |
| Logp | 6.556 |
| F (20%) | 0.979 |
| F (30%) | 0.946 |
| Mdck | - |
| Ppb | 99.80% |
| Vdss | 0.734 |
| Fu | 0.41% |
| Cyp1a2-inh | 0.807 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.952 |
| T12 | 0.012 |
| H-ht | 0.09 |
| Dili | 0.913 |
| Roa | 0.148 |
| Fdamdd | 0.449 |
| Skinsen | 0.258 |
| Ec | 0.003 |
| Ei | 0.928 |
| Respiratory | 0.117 |
| Bcf | 2.229 |
| Igc50 | 5.452 |
| Lc50 | 6.559 |
| Lc50dm | 6.676 |
| Nr-ar | 0.157 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.685 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.832 |
| Nr-er-lbd | 0.792 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.87 |
| Sr-atad5 | 0.648 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.248 |
| Vol | 414.812 |
| Dense | 0.885 |
| Flex | 0.304 |
| 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 | 0.262 |
| Synth | 1.958 |
| Fsp3 | 0.192 |
| Mce-18 | 20 |
| Natural product-likeness | -0.788 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |