| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028875842 |
| Molecular Weight (Da) | 498 |
| SMILES | CCCCCCC(C)(C)c1cccc(OCC/C=CC/C=CC/C=CCCCC(=O)N[C@H](C)CO)c1 |
| Molecular Formula | C32N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028875842 |
| Molar Refractivity | 156.52 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 36 |
| LogP | 8.191 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 58.56 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028875842 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.77038186 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.49 |
| Xlogp3 | 4.08 |
| Wlogp | 7.82 |
| Mlogp | 3.1 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.83 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00711 |
| Esol solubility (mol/l) | 0.0000177 |
| Esol class | Moderately |
| Ali log s | -5.29 |
| Ali solubility (mg/ml) | 0.00208 |
| Ali solubility (mol/l) | 0.00000518 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000141 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -2.803 |
| Logd | 4.741 |
| Logp | 5.627 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.17% |
| Vdss | 2.471 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.526 |
| Cyp2c19-sub | 0.161 |
| Cl | 4.877 |
| T12 | 0.909 |
| H-ht | 0.371 |
| Dili | 0.025 |
| Roa | 0.006 |
| Fdamdd | 0.296 |
| Skinsen | 0.959 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.419 |
| Bcf | 1.174 |
| Igc50 | 5.371 |
| Lc50 | 2.498 |
| Lc50dm | 4.609 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.654 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.473 |
| Sr-are | 0.707 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.924 |
| Sr-mmp | 0.729 |
| Sr-p53 | 0.094 |
| Vol | 572.384 |
| Dense | 0.869 |
| Flex | 2.1 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.143 |
| Synth | 3.362 |
| Fsp3 | 0.594 |
| Mce-18 | 20 |
| Natural product-likeness | 0.255 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |