| General Information | |
|---|---|
| ZINC ID | ZINC000036294593 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 |
| Molecular Formula | C28N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.31 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 7.722 |
| Activity (Ki) in nM | 61.66 |
| 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 | 1.277 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.5 |
| Xlogp3 | 7.73 |
| Wlogp | 7.51 |
| Mlogp | 4.7 |
| Silicos-it log p | 7.35 |
| Consensus log p | 6.36 |
| Esol log s | -7.09 |
| Esol solubility (mg/ml) | 0.0000324 |
| Esol solubility (mol/l) | 0.00000008 |
| Esol class | Poorly sol |
| Ali log s | -8.03 |
| Ali solubility (mg/ml) | 0.00000365 |
| Ali solubility (mol/l) | 9.23E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 0.00000002 |
| Silicos-it solubility (mol/l) | 6.58E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| 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 | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.986 |
| Logd | 5.319 |
| Logp | 7.515 |
| F (20%) | 0.929 |
| F (30%) | 0.954 |
| Mdck | 8.55E-06 |
| Ppb | 0.9987 |
| Vdss | 0.948 |
| Fu | 0.0036 |
| Cyp1a2-inh | 0.603 |
| Cyp1a2-sub | 0.189 |
| Cyp2c19-inh | 0.602 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.211 |
| T12 | 0.024 |
| H-ht | 0.046 |
| Dili | 0.932 |
| Roa | 0.215 |
| Fdamdd | 0.393 |
| Skinsen | 0.655 |
| Ec | 0.003 |
| Ei | 0.822 |
| Respiratory | 0.293 |
| Bcf | 2.183 |
| Igc50 | 5.654 |
| Lc50 | 6.476 |
| Lc50dm | 6.358 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.536 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.905 |
| Nr-er-lbd | 0.68 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.273 |
| Sr-hse | 0.35 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.153 |
| Vol | 449.404 |
| Dense | 0.879 |
| Flex | 0.391 |
| 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 | 0.212 |
| Synth | 2.182 |
| Fsp3 | 0.25 |
| Mce-18 | 20 |
| Natural product-likeness | -0.597 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |