| General Information | |
|---|---|
| ZINC ID | ZINC000035942333 |
| Molecular Weight (Da) | 360 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cnccc12 |
| Molecular Formula | C21N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.097 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.135 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 83.98 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.9305796 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.47 |
| Xlogp3 | 3.32 |
| Wlogp | 3.22 |
| Mlogp | 1.59 |
| Silicos-it log p | 3.23 |
| Consensus log p | 2.77 |
| Esol log s | -4.14 |
| Esol solubility (mg/ml) | 0.026 |
| Esol solubility (mol/l) | 0.000072 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 0.00626 |
| Ali solubility (mol/l) | 0.0000174 |
| Ali class | Moderately |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 0.0000298 |
| Silicos-it solubility (mol/l) | 8.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.369 |
| Logd | 2.801 |
| Logp | 3.196 |
| F (20%) | 0.405 |
| F (30%) | 0.737 |
| Mdck | 1.33E-05 |
| Ppb | 0.9029 |
| Vdss | 1.644 |
| Fu | 0.0541 |
| Cyp1a2-inh | 0.818 |
| Cyp1a2-sub | 0.166 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.091 |
| Cl | 2.61 |
| T12 | 0.262 |
| H-ht | 0.938 |
| Dili | 0.963 |
| Roa | 0.607 |
| Fdamdd | 0.316 |
| Skinsen | 0.41 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.941 |
| Bcf | 0.881 |
| Igc50 | 3.631 |
| Lc50 | 4.423 |
| Lc50dm | 4.775 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.122 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.703 |
| Sr-are | 0.752 |
| Sr-atad5 | 0.48 |
| Sr-hse | 0.791 |
| Sr-mmp | 0.596 |
| Sr-p53 | 0.812 |
| Vol | 372.749 |
| Dense | 0.966 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.73 |
| Synth | 2.221 |
| Fsp3 | 0.238 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |