| General Information | |
|---|---|
| ZINC ID | ZINC000014975871 |
| Molecular Weight (Da) | 416 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(-c4ccccc4)cc23)C1(C)C |
| Molecular Formula | C28N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.2 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.453 |
| Activity (Ki) in nM | 1862.09 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.15645611 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.39 |
| Xlogp3 | 5.96 |
| Wlogp | 6.6 |
| Mlogp | 4.3 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.55 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000263 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000169 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.26 |
| Silicos-it solubility (mg/ml) | 0.00000228 |
| Silicos-it solubility (mol/l) | 5.50E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.253 |
| Logd | 4.651 |
| Logp | 6.481 |
| F (20%) | 0.531 |
| F (30%) | 0.029 |
| Mdck | - |
| Ppb | 98.17% |
| Vdss | 0.946 |
| Fu | 1.20% |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.139 |
| Cyp2c19-inh | 0.666 |
| Cyp2c19-sub | 0.077 |
| Cl | 4.982 |
| T12 | 0.014 |
| H-ht | 0.286 |
| Dili | 0.478 |
| Roa | 0.677 |
| Fdamdd | 0.891 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.105 |
| Respiratory | 0.894 |
| Bcf | 2.209 |
| Igc50 | 5.295 |
| Lc50 | 6.735 |
| Lc50dm | 6.871 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.351 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.745 |
| Nr-er-lbd | 0.775 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.532 |
| Sr-mmp | 0.847 |
| Sr-p53 | 0.185 |
| Vol | 457.547 |
| Dense | 0.908 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.44 |
| Synth | 2.625 |
| Fsp3 | 0.464 |
| Mce-18 | 71.707 |
| Natural product-likeness | -0.424 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |