| General Information | |
|---|---|
| ZINC ID | ZINC000028875822 |
| Molecular Weight (Da) | 446 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CCCOc1cccc(C(C)(C)CCCCO)c1 |
| Molecular Formula | C27N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.327 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 5.128 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.771 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.69 |
| Xlogp3 | 6.96 |
| Wlogp | 5.07 |
| Mlogp | 4.63 |
| Silicos-it log p | 6.51 |
| Consensus log p | 5.57 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.000105 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -8.84 |
| Ali solubility (mg/ml) | 0.00000057 |
| Ali solubility (mol/l) | 1.45E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 0.000676 |
| Silicos-it solubility (mol/l) | 0.00000172 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.549 |
| Logd | 3.086 |
| Logp | 3.214 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | 4.60E-05 |
| Ppb | 0.956 |
| Vdss | 0.748 |
| Fu | 0.0274 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.416 |
| Cyp2c19-sub | 0.176 |
| Cl | 7.357 |
| T12 | 0.927 |
| H-ht | 0.375 |
| Dili | 0.025 |
| Roa | 0.006 |
| Fdamdd | 0.095 |
| Skinsen | 0.947 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.043 |
| Bcf | 0.881 |
| Igc50 | 4.578 |
| Lc50 | 3.173 |
| Lc50dm | 3.856 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.126 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.555 |
| Sr-are | 0.664 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.877 |
| Sr-mmp | 0.621 |
| Sr-p53 | 0.334 |
| Vol | 497.331 |
| Dense | 0.895 |
| Flex | 2 |
| 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 | 0.231 |
| Synth | 3.23 |
| Fsp3 | 0.593 |
| Mce-18 | 20 |
| Natural product-likeness | 0.308 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |