| General Information | |
|---|---|
| ZINC ID | ZINC000103268362 |
| Molecular Weight (Da) | 357 |
| SMILES | CCn1c(C(=O)NCc2cncnc2)nc2c(-c3ccccc3)cccc21 |
| Molecular Formula | C21N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.829 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.793 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 72.7 |
| 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 | 1.08842885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.3 |
| Xlogp3 | 2.75 |
| Wlogp | 3.29 |
| Mlogp | 1.89 |
| Silicos-it log p | 3.27 |
| Consensus log p | 2.9 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 3.85E-02 |
| Esol solubility (mol/l) | 1.08E-04 |
| Esol class | Soluble |
| Ali log s | -3.93 |
| Ali solubility (mg/ml) | 4.18E-02 |
| Ali solubility (mol/l) | 1.17E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 1.06E-05 |
| Silicos-it solubility (mol/l) | 2.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.53 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.424 |
| Logd | 3.018 |
| Logp | 3.201 |
| F (20%) | 0.471 |
| F (30%) | 0.028 |
| Mdck | 2.72E-05 |
| Ppb | 0.9593 |
| Vdss | 2.325 |
| Fu | 0.0265 |
| Cyp1a2-inh | 0.987 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.069 |
| Cl | 9.509 |
| T12 | 0.62 |
| H-ht | 0.634 |
| Dili | 0.959 |
| Roa | 0.177 |
| Fdamdd | 0.921 |
| Skinsen | 0.822 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.843 |
| Bcf | 0.961 |
| Igc50 | 3.724 |
| Lc50 | 4.996 |
| Lc50dm | 4.086 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.95 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.117 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.695 |
| Sr-are | 0.819 |
| Sr-atad5 | 0.245 |
| Sr-hse | 0.79 |
| Sr-mmp | 0.395 |
| Sr-p53 | 0.678 |
| Vol | 372.319 |
| Dense | 0.959 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.594 |
| Fsp3 | 2.393 |
| Mce-18 | 0.143 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.179 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |