| General Information | |
|---|---|
| ZINC ID | ZINC000035050276 |
| Molecular Weight (Da) | 360 |
| SMILES | O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ccccc2c1=O |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.408 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.767 |
| Activity (Ki) in nM | 4.786 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.11880457 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.75 |
| Xlogp3 | 4.49 |
| Wlogp | 4.11 |
| Mlogp | 2.99 |
| Silicos-it log p | 4.23 |
| Consensus log p | 3.91 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 3.51E-03 |
| Esol solubility (mol/l) | 9.73E-06 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 1.88E-03 |
| Ali solubility (mol/l) | 5.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 2.90E-05 |
| Silicos-it solubility (mol/l) | 8.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.913 |
| Logd | 3.557 |
| Logp | 4.247 |
| F (20%) | 0.953 |
| F (30%) | 0.995 |
| Mdck | 1.91E-05 |
| Ppb | 0.9635 |
| Vdss | 2.371 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.614 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.081 |
| Cl | 2.802 |
| T12 | 0.061 |
| H-ht | 0.626 |
| Dili | 0.453 |
| Roa | 0.317 |
| Fdamdd | 0.736 |
| Skinsen | 0.631 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.122 |
| Bcf | 0.77 |
| Igc50 | 4.49 |
| Lc50 | 4.903 |
| Lc50dm | 5.463 |
| Nr-ar | 0.283 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.819 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.284 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.703 |
| Sr-are | 0.399 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.598 |
| Sr-mmp | 0.624 |
| Sr-p53 | 0.357 |
| Vol | 387.984 |
| Dense | 0.928 |
| Flex | 25 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.761 |
| Fsp3 | 1.938 |
| Mce-18 | 0.304 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.094 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |