| General Information | |
|---|---|
| ZINC ID | ZINC000040891764 |
| Molecular Weight (Da) | 357 |
| SMILES | c1ccc2ncc(N3CCC(c4nc(-c5ccncc5)no4)CC3)cc2c1 |
| Molecular Formula | C21N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.834 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 2.724 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 67.94 |
| 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 | 0.68115693 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.31 |
| Xlogp3 | 3.39 |
| Wlogp | 3.68 |
| Mlogp | 1.96 |
| Silicos-it log p | 3.33 |
| Consensus log p | 3.13 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 9.64E-03 |
| Esol solubility (mol/l) | 2.70E-05 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 1.14E-02 |
| Ali solubility (mol/l) | 3.19E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.28 |
| Silicos-it solubility (mg/ml) | 1.88E-05 |
| Silicos-it solubility (mol/l) | 5.25E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.046 |
| Logd | 3.614 |
| Logp | 4.096 |
| F (20%) | 0.057 |
| F (30%) | 0.034 |
| Mdck | 2.84E-05 |
| Ppb | 0.9606 |
| Vdss | 3.479 |
| Fu | 0.0287 |
| Cyp1a2-inh | 0.99 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.073 |
| Cl | 3.216 |
| T12 | 0.253 |
| H-ht | 0.98 |
| Dili | 0.988 |
| Roa | 0.722 |
| Fdamdd | 0.79 |
| Skinsen | 0.947 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.959 |
| Bcf | 1.817 |
| Igc50 | 3.905 |
| Lc50 | 3.788 |
| Lc50dm | 4.637 |
| Nr-ar | 0.319 |
| Nr-ar-lbd | 0.213 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.904 |
| Nr-er | 0.451 |
| Nr-er-lbd | 0.2 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.956 |
| Sr-hse | 0.893 |
| Sr-mmp | 0.411 |
| Sr-p53 | 0.888 |
| Vol | 366.399 |
| Dense | 0.975 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.551 |
| Fsp3 | 2.331 |
| Mce-18 | 0.238 |
| Natural product-likeness | 54.846 |
| Alarm nmr | -1.926 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |