| General Information | |
|---|---|
| ZINC ID | WIN55212-2 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C(c1c(C)n2c3c1cccc3OC[C@H]2CN1CCOCC1)c1cccc2c1cccc2 |
| Molecular Formula | C27H26N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.74 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 4.22 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 1.06924855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.67 |
| Xlogp3 | 4.37 |
| Wlogp | 4.22 |
| Mlogp | 2.51 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.91 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00165 |
| Esol solubility (mol/l) | 0.00000387 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00423 |
| Ali solubility (mol/l) | 0.00000992 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000124 |
| Silicos-it solubility (mol/l) | 2.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.765 |
| Logd | 3.989 |
| Logp | 4.894 |
| F (20%) | 0.067 |
| F (30%) | 0.754 |
| Mdck | - |
| Ppb | 98.45% |
| Vdss | 1.374 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.787 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.288 |
| Cl | 10.082 |
| T12 | 0.01 |
| H-ht | 0.974 |
| Dili | 0.958 |
| Roa | 0.169 |
| Fdamdd | 0.8 |
| Skinsen | 0.858 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.467 |
| Bcf | 1.891 |
| Igc50 | 5.201 |
| Lc50 | 5.952 |
| Lc50dm | 6.829 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.772 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.644 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.643 |
| Sr-p53 | 0.669 |
| Vol | 446.209 |
| Dense | 0.955 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.448 |
| Synth | 3.06 |
| Fsp3 | 0.296 |
| Mce-18 | 100.286 |
| Natural product-likeness | -0.431 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |