| General Information | |
|---|---|
| ZINC ID | ZINC000035839503 |
| 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 | 724.436 |
| 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 | 0.99361157 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.5 |
| Xlogp3 | 4.15 |
| Wlogp | 4.69 |
| Mlogp | 3.08 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.01 |
| 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 | -6.273 |
| Logd | 3.983 |
| Logp | 4.889 |
| F (20%) | 0.01 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 95.64% |
| Vdss | 1.529 |
| Fu | 3.37% |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.507 |
| Cyp2c19-inh | 0.659 |
| Cyp2c19-sub | 0.668 |
| Cl | 3.194 |
| T12 | 0.037 |
| H-ht | 0.762 |
| Dili | 0.919 |
| Roa | 0.528 |
| Fdamdd | 0.934 |
| Skinsen | 0.182 |
| Ec | 0.003 |
| Ei | 0.322 |
| Respiratory | 0.914 |
| Bcf | 2.272 |
| Igc50 | 4.892 |
| Lc50 | 6.391 |
| Lc50dm | 6.264 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.336 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.376 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.435 |
| Sr-mmp | 0.714 |
| Sr-p53 | 0.104 |
| 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 | - |
| 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 | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |