| General Information | |
|---|---|
| ZINC ID | ZINC000042966191 |
| Molecular Weight (Da) | 412 |
| SMILES | CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21 |
| Molecular Formula | C29N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.166 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 8.337 |
| Activity (Ki) in nM | 41.6869 |
| 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 | 1.161 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.34 |
| Ilogp | 4.78 |
| Xlogp3 | 8.6 |
| Wlogp | 7.87 |
| Mlogp | 5.19 |
| Silicos-it log p | 8.26 |
| Consensus log p | 6.94 |
| Esol log s | -7.67 |
| Esol solubility (mg/ml) | 0.00000881 |
| Esol solubility (mol/l) | 2.14E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.94 |
| Ali solubility (mg/ml) | 0.00000047 |
| Ali solubility (mol/l) | 1.15E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.28E-08 |
| Silicos-it solubility (mol/l) | 3.12E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.717 |
| Logd | 5.635 |
| Logp | 7.838 |
| F (20%) | 0.733 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 99.24% |
| Vdss | 1.556 |
| Fu | 0.38% |
| Cyp1a2-inh | 0.648 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.229 |
| T12 | 0.003 |
| H-ht | 0.126 |
| Dili | 0.896 |
| Roa | 0.148 |
| Fdamdd | 0.906 |
| Skinsen | 0.477 |
| Ec | 0.003 |
| Ei | 0.948 |
| Respiratory | 0.093 |
| Bcf | 1.51 |
| Igc50 | 5.778 |
| Lc50 | 6.446 |
| Lc50dm | 6.802 |
| Nr-ar | 0.087 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.796 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.71 |
| Nr-er-lbd | 0.762 |
| Nr-ppar-gamma | 0.045 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.143 |
| Sr-hse | 0.373 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.503 |
| Vol | 469.337 |
| Dense | 0.876 |
| Flex | 0.409 |
| 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 | 0.203 |
| Synth | 2.245 |
| Fsp3 | 0.345 |
| Mce-18 | 22 |
| Natural product-likeness | -0.443 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |