| General Information | |
|---|---|
| ZINC ID | ZINC000095577220 |
| Molecular Weight (Da) | 361 |
| SMILES | O=C(NC1CCCCC1)N1C[C@H](Cc2ccccc2)C(c2ccccc2)=N1 |
| Molecular Formula | C23N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.676 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.664 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 0.8843829 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.78 |
| Xlogp3 | 4.8 |
| Wlogp | 3.85 |
| Mlogp | 4.27 |
| Silicos-it log p | 4.28 |
| Consensus log p | 4.19 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 3.31E-03 |
| Esol solubility (mol/l) | 9.16E-06 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.22E-03 |
| Ali solubility (mol/l) | 3.38E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.68 |
| Silicos-it solubility (mg/ml) | 7.60E-05 |
| Silicos-it solubility (mol/l) | 2.10E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| Lipinski number of violations | 1 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.943 |
| Logd | 4.484 |
| Logp | 4.874 |
| F (20%) | 0.945 |
| F (30%) | 0.862 |
| Mdck | 2.67E-05 |
| Ppb | 0.967 |
| Vdss | 0.675 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.65 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.362 |
| Cl | 1.879 |
| T12 | 0.107 |
| H-ht | 0.312 |
| Dili | 0.922 |
| Roa | 0.023 |
| Fdamdd | 0.399 |
| Skinsen | 0.244 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.898 |
| Bcf | 0.63 |
| Igc50 | 4.57 |
| Lc50 | 5.298 |
| Lc50dm | 4.415 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.796 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.152 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.586 |
| Sr-mmp | 0.868 |
| Sr-p53 | 0.459 |
| Vol | 392.827 |
| Dense | 0.92 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.849 |
| Fsp3 | 2.789 |
| Mce-18 | 0.391 |
| Natural product-likeness | 66.5 |
| Alarm nmr | -0.506 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |