| General Information | |
|---|---|
| ZINC ID | ZINC000013781726 |
| Molecular Weight (Da) | 442 |
| SMILES | CCN(CC)C(=O)CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C28N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.847 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.202 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 49.77 |
| 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 | 0.777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.5 |
| Xlogp3 | 8.32 |
| Wlogp | 6.71 |
| Mlogp | 4.44 |
| Silicos-it log p | 6.27 |
| Consensus log p | 6.05 |
| Esol log s | -7.36 |
| Esol solubility (mg/ml) | 0.0000191 |
| Esol solubility (mol/l) | 4.32E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.23 |
| Ali solubility (mg/ml) | 0.00000026 |
| Ali solubility (mol/l) | 5.89E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 0.0000322 |
| Silicos-it solubility (mol/l) | 7.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.785 |
| Logd | 5.148 |
| Logp | 7.974 |
| F (20%) | 0.999 |
| F (30%) | 0.973 |
| Mdck | - |
| Ppb | 99.24% |
| Vdss | 5.35 |
| Fu | 2.92% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.749 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.798 |
| Cl | 5.065 |
| T12 | 0.081 |
| H-ht | 0.866 |
| Dili | 0.092 |
| Roa | 0.128 |
| Fdamdd | 0.936 |
| Skinsen | 0.673 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.863 |
| Bcf | 2.274 |
| Igc50 | 5.045 |
| Lc50 | 5.911 |
| Lc50dm | 6.391 |
| Nr-ar | 0.225 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.425 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.122 |
| Nr-er-lbd | 0.171 |
| Nr-ppar-gamma | 0.699 |
| Sr-are | 0.755 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.187 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.357 |
| Vol | 491.36 |
| Dense | 0.898 |
| Flex | 0.529 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.36 |
| Synth | 3.754 |
| Fsp3 | 0.679 |
| Mce-18 | 77.106 |
| Natural product-likeness | 1.025 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |