| General Information | |
|---|---|
| ZINC ID | ZINC000028565001 |
| Molecular Weight (Da) | 483 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C30Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.923 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 34 |
| LogP | 8.517 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.31175828 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.63 |
| Xlogp3 | 5.27 |
| Wlogp | 7.37 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.54 |
| Esol log s | -5.86 |
| Esol solubility (mg/ml) | 0.00067 |
| Esol solubility (mol/l) | 0.00000138 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000328 |
| Ali solubility (mol/l) | 0.00000067 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 2.77E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.763 |
| Logd | 4.493 |
| Logp | 4.521 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.44% |
| Vdss | 1.984 |
| Fu | 2.79% |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.968 |
| Cyp2c19-inh | 0.758 |
| Cyp2c19-sub | 0.41 |
| Cl | 3.667 |
| T12 | 0.906 |
| H-ht | 0.732 |
| Dili | 0.345 |
| Roa | 0.02 |
| Fdamdd | 0.121 |
| Skinsen | 0.98 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.507 |
| Bcf | 1.119 |
| Igc50 | 5.373 |
| Lc50 | 1.918 |
| Lc50dm | 4.834 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.158 |
| Nr-aromatase | 0.659 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.56 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.953 |
| Sr-mmp | 0.569 |
| Sr-p53 | 0.268 |
| Vol | 535.226 |
| Dense | 0.901 |
| Flex | 0.941 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.186 |
| Synth | 2.747 |
| Fsp3 | 0.5 |
| Mce-18 | 23.956 |
| Natural product-likeness | -0.303 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |