| General Information | |
|---|---|
| ZINC ID | ZINC000034640220 |
| Molecular Weight (Da) | 325 |
| SMILES | CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C |
| Molecular Formula | C21N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.026 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.874 |
| Activity (Ki) in nM | 3.311 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.99361157 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.57 |
| Xlogp3 | 4.15 |
| Wlogp | 4.69 |
| Mlogp | 3.08 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.03 |
| Esol log s | -4.49 |
| Esol solubility (mg/ml) | 0.0106 |
| Esol solubility (mol/l) | 0.0000327 |
| Esol class | Moderately |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 0.00998 |
| Ali solubility (mol/l) | 0.0000307 |
| Ali class | Moderately |
| Silicos-it logsw | -5.53 |
| Silicos-it solubility (mg/ml) | 0.000956 |
| Silicos-it solubility (mol/l) | 0.00000294 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.144 |
| Logd | 4.03 |
| Logp | 4.96 |
| F (20%) | 0.02 |
| F (30%) | 0.014 |
| Mdck | 1.85E-05 |
| Ppb | 0.9399 |
| Vdss | 1.301 |
| Fu | 0.0585 |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.58 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.735 |
| Cl | 4.75 |
| T12 | 0.029 |
| H-ht | 0.734 |
| Dili | 0.631 |
| Roa | 0.56 |
| Fdamdd | 0.9 |
| Skinsen | 0.155 |
| Ec | 0.003 |
| Ei | 0.261 |
| Respiratory | 0.937 |
| Bcf | 2.262 |
| Igc50 | 4.788 |
| Lc50 | 5.807 |
| Lc50dm | 6.216 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.741 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.39 |
| Nr-er-lbd | 0.369 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.34 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.368 |
| Sr-mmp | 0.694 |
| Sr-p53 | 0.263 |
| Vol | 352.941 |
| Dense | 0.921 |
| Flex | 0.211 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.764 |
| Synth | 2.993 |
| Fsp3 | 0.571 |
| Mce-18 | 85.606 |
| Natural product-likeness | -0.386 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |