| General Information | |
|---|---|
| ZINC ID | ZINC000029665618 |
| Molecular Weight (Da) | 388 |
| SMILES | c1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 |
| Molecular Formula | C23N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.684 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.187 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 56.32 |
| 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 | 0.983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.89 |
| Xlogp3 | 3.43 |
| Wlogp | 3.23 |
| Mlogp | 2.57 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.39 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0116 |
| Esol solubility (mol/l) | 0.0000299 |
| Esol class | Moderately |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 0.0198 |
| Ali solubility (mol/l) | 0.0000509 |
| Ali class | Moderately |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000198 |
| Silicos-it solubility (mol/l) | 5.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.175 |
| Logd | 3.721 |
| Logp | 3.756 |
| F (20%) | 0.017 |
| F (30%) | 0.073 |
| Mdck | 2.31E-05 |
| Ppb | 0.9508 |
| Vdss | 2.624 |
| Fu | 0.0288 |
| Cyp1a2-inh | 0.54 |
| Cyp1a2-sub | 0.27 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.067 |
| Cl | 9.173 |
| T12 | 0.164 |
| H-ht | 0.535 |
| Dili | 0.974 |
| Roa | 0.403 |
| Fdamdd | 0.046 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.404 |
| Bcf | 1.051 |
| Igc50 | 3.057 |
| Lc50 | 3.441 |
| Lc50dm | 3.575 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.809 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.093 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.058 |
| Sr-p53 | 0.031 |
| Vol | 401.421 |
| Dense | 0.967 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.505 |
| Synth | 2.321 |
| Fsp3 | 0.304 |
| Mce-18 | 52.133 |
| Natural product-likeness | -1.766 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |