| General Information | |
|---|---|
| ZINC ID | ZINC000028564986 |
| Molecular Weight (Da) | 477 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N1CCN(c2ccc(C)c(C)c2)CC1 |
| Molecular Formula | C32N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 158.201 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 35 |
| LogP | 8.825 |
| Activity (Ki) in nM | 4168.694 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.0093863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.73 |
| Xlogp3 | 7.34 |
| Wlogp | 7.34 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.71 |
| Consensus log p | 6.01 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.0000115 |
| Esol solubility (mol/l) | 2.32E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.12 |
| Ali solubility (mg/ml) | 0.00000378 |
| Ali solubility (mol/l) | 7.63E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.07 |
| Silicos-it solubility (mg/ml) | 4.17E-08 |
| Silicos-it solubility (mol/l) | 8.41E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.68 |
| Logd | 4.572 |
| Logp | 4.721 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.43E-05 |
| Ppb | 1.0048 |
| Vdss | 1.68 |
| Fu | 0.0342 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.964 |
| Cyp2c19-inh | 0.499 |
| Cyp2c19-sub | 0.701 |
| Cl | 3.723 |
| T12 | 0.905 |
| H-ht | 0.789 |
| Dili | 0.128 |
| Roa | 0.012 |
| Fdamdd | 0.149 |
| Skinsen | 0.98 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.541 |
| Bcf | 1.087 |
| Igc50 | 5.336 |
| Lc50 | 2.139 |
| Lc50dm | 4.816 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.099 |
| Nr-aromatase | 0.512 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.11 |
| Nr-ppar-gamma | 0.297 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.94 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.22 |
| Vol | 554.607 |
| Dense | 0.859 |
| Flex | 0.941 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.189 |
| Synth | 2.808 |
| Fsp3 | 0.531 |
| Mce-18 | 25.959 |
| Natural product-likeness | -0.3 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |