| General Information | |
|---|---|
| ZINC ID | ZINC000035857113 |
| Molecular Weight (Da) | 313 |
| SMILES | CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C |
| Molecular Formula | C20N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.573 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.619 |
| Activity (Ki) in nM | 2.089 |
| Polar Surface Area (PSA) | 42.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04899144 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.38 |
| Xlogp3 | 3.77 |
| Wlogp | 4.28 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.75 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 0.0278 |
| Esol solubility (mol/l) | 0.0000887 |
| Esol class | Moderately |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 0.014 |
| Ali solubility (mol/l) | 0.0000447 |
| Ali class | Moderately |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 0.000865 |
| Silicos-it solubility (mol/l) | 0.00000276 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 1 |
| Synthetic accessibility | 2.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.492 |
| Logd | 3.592 |
| Logp | 4.155 |
| F (20%) | 0.387 |
| F (30%) | 0.116 |
| Mdck | 1.58E-05 |
| Ppb | 0.8585 |
| Vdss | 1.426 |
| Fu | 0.1872 |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.801 |
| Cyp2c19-inh | 0.747 |
| Cyp2c19-sub | 0.433 |
| Cl | 4.667 |
| T12 | 0.067 |
| H-ht | 0.126 |
| Dili | 0.668 |
| Roa | 0.251 |
| Fdamdd | 0.591 |
| Skinsen | 0.122 |
| Ec | 0.004 |
| Ei | 0.356 |
| Respiratory | 0.924 |
| Bcf | 1.43 |
| Igc50 | 4.579 |
| Lc50 | 5.601 |
| Lc50dm | 5.57 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.16 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.1 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.302 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.616 |
| Sr-mmp | 0.569 |
| Sr-p53 | 0.025 |
| Vol | 344.202 |
| Dense | 0.91 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.639 |
| Synth | 2.471 |
| Fsp3 | 0.55 |
| Mce-18 | 46.065 |
| Natural product-likeness | -0.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |