| General Information | |
|---|---|
| ZINC ID | ZINC000058512463 |
| Molecular Weight (Da) | 396 |
| SMILES | C[C@H]1CN(C)C[C@@H](C)N1C(=O)c1cn2c3c(cccc13)OC[C@H]2C1CCCCC1 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.092 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 4.248 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.628 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.88 |
| Xlogp3 | 4.22 |
| Wlogp | 3.56 |
| Mlogp | 2.98 |
| Silicos-it log p | 2.81 |
| Consensus log p | 3.49 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.00412 |
| Esol solubility (mol/l) | 0.0000104 |
| Esol class | Moderately |
| Ali log s | -4.72 |
| Ali solubility (mg/ml) | 0.0075 |
| Ali solubility (mol/l) | 0.000019 |
| Ali class | Moderately |
| Silicos-it logsw | -4.31 |
| Silicos-it solubility (mg/ml) | 0.0193 |
| Silicos-it solubility (mol/l) | 0.0000488 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.432 |
| Logd | 3.995 |
| Logp | 5.321 |
| F (20%) | 0.867 |
| F (30%) | 0.929 |
| Mdck | - |
| Ppb | 93.37% |
| Vdss | 1.98 |
| Fu | 5.77% |
| Cyp1a2-inh | 0.267 |
| Cyp1a2-sub | 0.783 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.948 |
| Cl | 5.938 |
| T12 | 0.037 |
| H-ht | 0.997 |
| Dili | 0.96 |
| Roa | 0.128 |
| Fdamdd | 0.968 |
| Skinsen | 0.922 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.927 |
| Bcf | 2.129 |
| Igc50 | 4.85 |
| Lc50 | 4.549 |
| Lc50dm | 4.27 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.391 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.603 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.086 |
| Sr-p53 | 0.008 |
| Vol | 418.266 |
| Dense | 0.945 |
| Flex | 0.111 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.76 |
| Synth | 3.815 |
| Fsp3 | 0.625 |
| Mce-18 | 97.615 |
| Natural product-likeness | -0.198 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |