| General Information | |
|---|---|
| ZINC ID | ZINC000058512024 |
| Molecular Weight (Da) | 382 |
| SMILES | C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@@H](C)N1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.797 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 3.712 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 46.5 |
| 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 | 0.74737441 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.73 |
| Xlogp3 | 3.75 |
| Wlogp | 3.22 |
| Mlogp | 2.77 |
| Silicos-it log p | 2.87 |
| Consensus log p | 3.27 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00941 |
| Esol solubility (mol/l) | 0.0000247 |
| Esol class | Moderately |
| Ali log s | -4.42 |
| Ali solubility (mg/ml) | 0.0145 |
| Ali solubility (mol/l) | 0.0000381 |
| Ali class | Moderately |
| Silicos-it logsw | -4.65 |
| Silicos-it solubility (mg/ml) | 0.0085 |
| Silicos-it solubility (mol/l) | 0.0000223 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.749 |
| Logd | 3.978 |
| Logp | 4.673 |
| F (20%) | 0.838 |
| F (30%) | 0.098 |
| Mdck | - |
| Ppb | 76.69% |
| Vdss | 1.265 |
| Fu | 20.23% |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.507 |
| Cl | 2.937 |
| T12 | 0.025 |
| H-ht | 0.999 |
| Dili | 0.951 |
| Roa | 0.063 |
| Fdamdd | 0.967 |
| Skinsen | 0.411 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.899 |
| Bcf | 1.515 |
| Igc50 | 4.598 |
| Lc50 | 4.842 |
| Lc50dm | 4.104 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.133 |
| Nr-aromatase | 0.274 |
| Nr-er | 0.19 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.184 |
| Sr-p53 | 0.014 |
| Vol | 400.97 |
| Dense | 0.951 |
| 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 | 0.856 |
| Synth | 3.747 |
| Fsp3 | 0.609 |
| Mce-18 | 94.865 |
| Natural product-likeness | -0.23 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |