| General Information | |
|---|---|
| ZINC ID | ZINC000038219625 |
| Molecular Weight (Da) | 299 |
| SMILES | CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C |
| Molecular Formula | C19N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.929 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.039 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.039 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.14 |
| Xlogp3 | 3.68 |
| Wlogp | 3.89 |
| Mlogp | 2.63 |
| Silicos-it log p | 4.08 |
| Consensus log p | 3.48 |
| Esol log s | -3.99 |
| Esol solubility (mg/ml) | 0.0308 |
| Esol solubility (mol/l) | 0.000103 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0166 |
| Ali solubility (mol/l) | 0.0000554 |
| Ali class | Moderately |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 0.00207 |
| Silicos-it solubility (mol/l) | 0.0000069 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.332 |
| Logd | 3.46 |
| Logp | 3.842 |
| F (20%) | 0.148 |
| F (30%) | 0.013 |
| Mdck | 1.81E-05 |
| Ppb | 0.7989 |
| Vdss | 1.681 |
| Fu | 0.2585 |
| Cyp1a2-inh | 0.27 |
| Cyp1a2-sub | 0.665 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.555 |
| Cl | 4.5 |
| T12 | 0.082 |
| H-ht | 0.13 |
| Dili | 0.781 |
| Roa | 0.258 |
| Fdamdd | 0.599 |
| Skinsen | 0.107 |
| Ec | 0.004 |
| Ei | 0.322 |
| Respiratory | 0.922 |
| Bcf | 1.312 |
| Igc50 | 4.373 |
| Lc50 | 5.183 |
| Lc50dm | 5.489 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.157 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.195 |
| Nr-er-lbd | 0.086 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.24 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.479 |
| Sr-p53 | 0.02 |
| Vol | 326.906 |
| Dense | 0.915 |
| Flex | 0.357 |
| 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 | 0.851 |
| Synth | 2.472 |
| Fsp3 | 0.526 |
| Mce-18 | 46.345 |
| Natural product-likeness | -0.479 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |