| General Information | |
|---|---|
| ZINC ID | ZINC000045256461 |
| Molecular Weight (Da) | 415 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(Br)c3)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C19Br1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.192 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.885 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 70.25 |
| 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 | 0.94047641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.43 |
| Xlogp3 | 3 |
| Wlogp | 3.47 |
| Mlogp | 1.86 |
| Silicos-it log p | 3.7 |
| Consensus log p | 2.89 |
| Esol log s | -4.47 |
| Esol solubility (mg/ml) | 0.0141 |
| Esol solubility (mol/l) | 0.0000341 |
| Esol class | Moderately |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0301 |
| Ali solubility (mol/l) | 0.0000725 |
| Ali class | Moderately |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 0.0000718 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.347 |
| Logd | 3.216 |
| Logp | 3.679 |
| F (20%) | 0.004 |
| F (30%) | 0.017 |
| Mdck | 1.15E-05 |
| Ppb | 0.9299 |
| Vdss | 1.137 |
| Fu | 0.0907 |
| Cyp1a2-inh | 0.898 |
| Cyp1a2-sub | 0.639 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.074 |
| Cl | 3.179 |
| T12 | 0.813 |
| H-ht | 0.823 |
| Dili | 0.911 |
| Roa | 0.894 |
| Fdamdd | 0.883 |
| Skinsen | 0.699 |
| Ec | 0.004 |
| Ei | 0.081 |
| Respiratory | 0.585 |
| Bcf | 0.351 |
| Igc50 | 3.044 |
| Lc50 | 4.945 |
| Lc50dm | 5.714 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.096 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.543 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.402 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.091 |
| Vol | 362.714 |
| Dense | 1.142 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.675 |
| Synth | 3.019 |
| Fsp3 | 0.263 |
| Mce-18 | 49 |
| Natural product-likeness | -1.178 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |