| General Information | |
|---|---|
| ZINC ID | ZINC000028564806 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1cc(OC)ccc1OC |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.212 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 33 |
| LogP | 7.568 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 47.56 |
| 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 | 0.96951037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.2 |
| Xlogp3 | 6.34 |
| Wlogp | 7.31 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.94 |
| Consensus log p | 5.36 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000123 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000214 |
| Ali solubility (mol/l) | 5.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.85 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.41E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.817 |
| Logd | 3.685 |
| Logp | 3.434 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.85E-05 |
| Ppb | 1.0047 |
| Vdss | 2.266 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.196 |
| Cyp1a2-sub | 0.975 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.879 |
| Cl | 4.486 |
| T12 | 0.933 |
| H-ht | 0.438 |
| Dili | 0.026 |
| Roa | 0.004 |
| Fdamdd | 0.351 |
| Skinsen | 0.965 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.719 |
| Bcf | 1.076 |
| Igc50 | 5.292 |
| Lc50 | 2.272 |
| Lc50dm | 4.463 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.156 |
| Nr-er | 0.128 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.642 |
| Sr-are | 0.744 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.896 |
| Sr-mmp | 0.381 |
| Sr-p53 | 0.044 |
| Vol | 517.859 |
| Dense | 0.875 |
| Flex | 1.727 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.185 |
| Synth | 2.743 |
| Fsp3 | 0.483 |
| Mce-18 | 7 |
| Natural product-likeness | 0.172 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |