| General Information | |
|---|---|
| ZINC ID | ZINC000058519668 |
| Molecular Weight (Da) | 367 |
| SMILES | C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.379 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 3.335 |
| Activity (Ki) in nM | 501.187 |
| 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 | 1.07723534 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.53 |
| Xlogp3 | 3.32 |
| Wlogp | 2.83 |
| Mlogp | 2.56 |
| Silicos-it log p | 2.77 |
| Consensus log p | 3 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0203 |
| Esol solubility (mol/l) | 0.0000551 |
| Esol class | Moderately |
| Ali log s | -3.97 |
| Ali solubility (mg/ml) | 0.0391 |
| Ali solubility (mol/l) | 0.000106 |
| Ali class | Soluble |
| Silicos-it logsw | -4.51 |
| Silicos-it solubility (mg/ml) | 0.0115 |
| Silicos-it solubility (mol/l) | 0.0000312 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.259 |
| Logd | 3.692 |
| Logp | 4.053 |
| F (20%) | 0.913 |
| F (30%) | 0.385 |
| Mdck | - |
| Ppb | 79.75% |
| Vdss | 1.902 |
| Fu | 18.32% |
| Cyp1a2-inh | 0.399 |
| Cyp1a2-sub | 0.853 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.837 |
| Cl | 3.955 |
| T12 | 0.026 |
| H-ht | 0.994 |
| Dili | 0.917 |
| Roa | 0.442 |
| Fdamdd | 0.739 |
| Skinsen | 0.426 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.882 |
| Bcf | 1.363 |
| Igc50 | 4.326 |
| Lc50 | 4.389 |
| Lc50dm | 3.912 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.14 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.41 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.009 |
| Vol | 383.674 |
| Dense | 0.957 |
| Flex | 0.111 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.882 |
| Synth | 3.479 |
| Fsp3 | 0.591 |
| Mce-18 | 92.143 |
| Natural product-likeness | -0.368 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |