| General Information | |
|---|---|
| ZINC ID | ZINC000028565390 |
| Molecular Weight (Da) | 424 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1ccc(OC)cc1 |
| Molecular Formula | C28N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.749 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 31 |
| LogP | 7.585 |
| Activity (Ki) in nM | 4466.836 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.89384412 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.63 |
| Xlogp3 | 5.27 |
| Wlogp | 7.31 |
| 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 | -2.609 |
| Logd | 3.729 |
| Logp | 3.476 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.80E-05 |
| Ppb | 1.0054 |
| Vdss | 2.795 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.97 |
| Cyp2c19-inh | 0.73 |
| Cyp2c19-sub | 0.803 |
| Cl | 4.167 |
| T12 | 0.921 |
| H-ht | 0.355 |
| Dili | 0.018 |
| Roa | 0.006 |
| Fdamdd | 0.254 |
| Skinsen | 0.969 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.745 |
| Bcf | 1.125 |
| Igc50 | 5.335 |
| Lc50 | 2.117 |
| Lc50dm | 4.627 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.776 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.919 |
| Sr-mmp | 0.468 |
| Sr-p53 | 0.017 |
| Vol | 491.773 |
| Dense | 0.861 |
| Flex | 1.636 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.209 |
| Synth | 2.633 |
| Fsp3 | 0.464 |
| Mce-18 | 6 |
| Natural product-likeness | 0.175 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |