| General Information | |
|---|---|
| ZINC ID | ZINC000066100661 |
| Molecular Weight (Da) | 446 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(COc4ccccc4)cccc23)C1(C)C |
| Molecular Formula | C29N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.14 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.502 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.185 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.63 |
| Xlogp3 | 5.8 |
| Wlogp | 6.36 |
| Mlogp | 3.91 |
| Silicos-it log p | 6.44 |
| Consensus log p | 5.43 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.00033 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.00017 |
| Ali solubility (mol/l) | 0.00000038 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 0.00000187 |
| Silicos-it solubility (mol/l) | 4.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.115 |
| Logd | 4.616 |
| Logp | 6.017 |
| F (20%) | 0.029 |
| F (30%) | 0.194 |
| Mdck | 1.76E-05 |
| Ppb | 0.9867 |
| Vdss | 0.996 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.064 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.154 |
| Cl | 6.587 |
| T12 | 0.013 |
| H-ht | 0.291 |
| Dili | 0.608 |
| Roa | 0.811 |
| Fdamdd | 0.91 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.139 |
| Respiratory | 0.863 |
| Bcf | 1.821 |
| Igc50 | 5.262 |
| Lc50 | 7.054 |
| Lc50dm | 6.942 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.235 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.719 |
| Nr-er-lbd | 0.789 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.674 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.458 |
| Vol | 483.634 |
| Dense | 0.921 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.389 |
| Synth | 2.74 |
| Fsp3 | 0.483 |
| Mce-18 | 71.163 |
| Natural product-likeness | -0.485 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |