| General Information | |
|---|---|
| ZINC ID | ZINC000043079040 |
| Molecular Weight (Da) | 433 |
| SMILES | COc1ncc(Br)cc1CN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C21Br1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.134 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.58 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 43.18 |
| 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 | 0.58809244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.03 |
| Xlogp3 | 3.76 |
| Wlogp | 3.57 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.73 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 6.85E-03 |
| Esol solubility (mol/l) | 1.58E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.89E-02 |
| Ali solubility (mol/l) | 4.37E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 2.66E-04 |
| Silicos-it solubility (mol/l) | 6.14E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.27 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.314 |
| Logd | 4.018 |
| Logp | 4.634 |
| F (20%) | 0.21 |
| F (30%) | 0.346 |
| Mdck | 2.27E-05 |
| Ppb | 0.9033 |
| Vdss | 1.627 |
| Fu | 0.0921 |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.822 |
| Cyp2c19-sub | 0.824 |
| Cl | 6.756 |
| T12 | 0.12 |
| H-ht | 0.621 |
| Dili | 0.848 |
| Roa | 0.302 |
| Fdamdd | 0.919 |
| Skinsen | 0.285 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.927 |
| Bcf | 2.307 |
| Igc50 | 4.324 |
| Lc50 | 6.194 |
| Lc50dm | 5.276 |
| Nr-ar | 0.309 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.122 |
| Nr-aromatase | 0.361 |
| Nr-er | 0.077 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.066 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.124 |
| Sr-mmp | 0.026 |
| Sr-p53 | 0.018 |
| Vol | 396.425 |
| Dense | 1.09 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.705 |
| Fsp3 | 2.937 |
| Mce-18 | 0.619 |
| Natural product-likeness | 56.471 |
| Alarm nmr | -1.407 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |