| General Information | |
|---|---|
| ZINC ID | ZINC000028564982 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1ccc(OC)cc1OC |
| 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 | 3981.072 |
| 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 | 0.92153877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.22 |
| Xlogp3 | 6.86 |
| Wlogp | 7.31 |
| Mlogp | 4.68 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.65 |
| Esol log s | -7.26 |
| Esol solubility (mg/ml) | 0.0000267 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -7.9 |
| Ali solubility (mg/ml) | 0.00000617 |
| Ali solubility (mol/l) | 1.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 5.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.807 |
| Logd | 3.694 |
| Logp | 3.435 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.88E-05 |
| Ppb | 1.0046 |
| Vdss | 2.195 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.975 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.876 |
| Cl | 4.463 |
| T12 | 0.929 |
| H-ht | 0.427 |
| Dili | 0.025 |
| Roa | 0.004 |
| Fdamdd | 0.291 |
| Skinsen | 0.965 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.733 |
| Bcf | 1.079 |
| Igc50 | 5.29 |
| Lc50 | 2.298 |
| Lc50dm | 4.429 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.128 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.639 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.378 |
| 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 | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.185 |
| Synth | 2.753 |
| Fsp3 | 0.483 |
| Mce-18 | 7 |
| Natural product-likeness | 0.163 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |