| General Information | |
|---|---|
| ZINC ID | ZINC000036294619 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(CC)cc1 |
| Molecular Formula | C28N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.75 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 7.752 |
| Activity (Ki) in nM | 28.84 |
| 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 | 1.125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.61 |
| Xlogp3 | 7.44 |
| Wlogp | 7.29 |
| Mlogp | 4.7 |
| Silicos-it log p | 7.48 |
| Consensus log p | 6.3 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000424 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.0000073 |
| Ali solubility (mol/l) | 1.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.16 |
| Silicos-it solubility (mg/ml) | 2.71E-08 |
| Silicos-it solubility (mol/l) | 6.85E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.43 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.034 |
| Logd | 5.483 |
| Logp | 7.406 |
| F (20%) | 0.589 |
| F (30%) | 0.987 |
| Mdck | 7.71E-06 |
| Ppb | 0.9997 |
| Vdss | 0.798 |
| Fu | 0.0037 |
| Cyp1a2-inh | 0.595 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.512 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.237 |
| T12 | 0.024 |
| H-ht | 0.056 |
| Dili | 0.927 |
| Roa | 0.212 |
| Fdamdd | 0.447 |
| Skinsen | 0.442 |
| Ec | 0.003 |
| Ei | 0.72 |
| Respiratory | 0.176 |
| Bcf | 2.162 |
| Igc50 | 5.586 |
| Lc50 | 6.541 |
| Lc50dm | 6.546 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.235 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.891 |
| Nr-er-lbd | 0.756 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.87 |
| Sr-atad5 | 0.251 |
| Sr-hse | 0.146 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.194 |
| Vol | 449.404 |
| Dense | 0.879 |
| 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 | 0.227 |
| Synth | 2.225 |
| Fsp3 | 0.25 |
| Mce-18 | 21 |
| Natural product-likeness | -0.745 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |