| General Information | |
|---|---|
| ZINC ID | ZINC000035930636 |
| Molecular Weight (Da) | 353 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCCCC3)c3ccccc23)C1(C)C |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.932 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.571 |
| Activity (Ki) in nM | 2.239 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.01709377 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.11 |
| Xlogp3 | 4.62 |
| Wlogp | 4.61 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.33 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 0.00484 |
| Esol solubility (mol/l) | 0.0000137 |
| Esol class | Moderately |
| Ali log s | -4.88 |
| Ali solubility (mg/ml) | 0.0047 |
| Ali solubility (mol/l) | 0.0000133 |
| Ali class | Moderately |
| Silicos-it logsw | -6.03 |
| Silicos-it solubility (mg/ml) | 0.000333 |
| Silicos-it solubility (mol/l) | 0.00000094 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| 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 | 2 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.109 |
| Logd | 4.319 |
| Logp | 5.215 |
| F (20%) | 0.646 |
| F (30%) | 0.789 |
| Mdck | 1.10E-05 |
| Ppb | 0.8635 |
| Vdss | 2.604 |
| Fu | 0.1183 |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.32 |
| Cyp2c19-sub | 0.942 |
| Cl | 5.174 |
| T12 | 0.014 |
| H-ht | 0.382 |
| Dili | 0.641 |
| Roa | 0.784 |
| Fdamdd | 0.856 |
| Skinsen | 0.457 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.928 |
| Bcf | 1.306 |
| Igc50 | 4.666 |
| Lc50 | 6.045 |
| Lc50dm | 5.963 |
| Nr-ar | 0.093 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.78 |
| Nr-er | 0.128 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.357 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.42 |
| Sr-mmp | 0.158 |
| Sr-p53 | 0.02 |
| Vol | 389.74 |
| Dense | 0.904 |
| Flex | 0.25 |
| 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 | 0.708 |
| Synth | 2.449 |
| Fsp3 | 0.609 |
| Mce-18 | 60.811 |
| Natural product-likeness | -0.812 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |