| General Information | |
|---|---|
| ZINC ID | ZINC000028875803 |
| Molecular Weight (Da) | 458 |
| SMILES | CCCCCCC(C)(C)c1ccc(OCC/C=CC/C=CCCCC(=O)N[C@H](C)CO)cc1 |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.6 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 33 |
| LogP | 7.267 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.74364519 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.33 |
| Xlogp3 | 5.06 |
| Wlogp | 6.87 |
| Mlogp | 2.91 |
| Silicos-it log p | 5.69 |
| Consensus log p | 4.41 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00241 |
| Esol solubility (mol/l) | 0.0000059 |
| Esol class | Moderately |
| Ali log s | -6.49 |
| Ali solubility (mg/ml) | 0.000132 |
| Ali solubility (mol/l) | 0.00000032 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.72 |
| Silicos-it solubility (mg/ml) | 0.00000077 |
| Silicos-it solubility (mol/l) | 1.89E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.151 |
| Logd | 4.677 |
| Logp | 5.784 |
| F (20%) | 1 |
| F (30%) | 0.993 |
| Mdck | 2.53E-05 |
| Ppb | 0.9951 |
| Vdss | 1.607 |
| Fu | 0.013 |
| Cyp1a2-inh | 0.125 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.573 |
| Cyp2c19-sub | 0.21 |
| Cl | 5.354 |
| T12 | 0.866 |
| H-ht | 0.498 |
| Dili | 0.032 |
| Roa | 0.02 |
| Fdamdd | 0.069 |
| Skinsen | 0.951 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.181 |
| Bcf | 1.236 |
| Igc50 | 5.213 |
| Lc50 | 3.219 |
| Lc50dm | 4.546 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.73 |
| Nr-er | 0.183 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.343 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.857 |
| Sr-mmp | 0.722 |
| Sr-p53 | 0.092 |
| Vol | 523.132 |
| Dense | 0.874 |
| Flex | 2.111 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.187 |
| Synth | 3.136 |
| Fsp3 | 0.621 |
| Mce-18 | 20 |
| Natural product-likeness | 0.362 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |