| General Information | |
|---|---|
| ZINC ID | ZINC000036294601 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1OC |
| Molecular Formula | C27N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.571 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.793 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.1 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.33 |
| Xlogp3 | 6.61 |
| Wlogp | 6.74 |
| Mlogp | 3.89 |
| Silicos-it log p | 6.62 |
| Consensus log p | 5.64 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.00000034 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000341 |
| Ali solubility (mol/l) | 8.59E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.5 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 3.18E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.03 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.93 |
| Logd | 4.929 |
| Logp | 6.557 |
| F (20%) | 0.47 |
| F (30%) | 0.955 |
| Mdck | 9.85E-06 |
| Ppb | 0.9905 |
| Vdss | 1.093 |
| Fu | 0.0045 |
| Cyp1a2-inh | 0.757 |
| Cyp1a2-sub | 0.49 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.61 |
| T12 | 0.047 |
| H-ht | 0.053 |
| Dili | 0.933 |
| Roa | 0.132 |
| Fdamdd | 0.405 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.585 |
| Respiratory | 0.317 |
| Bcf | 2.088 |
| Igc50 | 5.429 |
| Lc50 | 6.654 |
| Lc50dm | 6.551 |
| Nr-ar | 0.494 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.66 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.864 |
| Nr-er-lbd | 0.802 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.306 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.254 |
| Vol | 440.898 |
| Dense | 0.901 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.244 |
| Synth | 2.24 |
| Fsp3 | 0.222 |
| Mce-18 | 21 |
| Natural product-likeness | -0.602 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |