| General Information | |
|---|---|
| ZINC ID | ZINC000002269563 |
| Molecular Weight (Da) | 358 |
| SMILES | Clc1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)c(Cl)c1 |
| Molecular Formula | C19Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.59 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 5.958 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 29.02 |
| 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 | 1.07642996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.7 |
| Xlogp3 | 5.76 |
| Wlogp | 5.21 |
| Mlogp | 4.63 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.91 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 3.18E-04 |
| Esol solubility (mol/l) | 8.88E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 2.61E-04 |
| Ali solubility (mol/l) | 7.28E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 6.28E-06 |
| Silicos-it solubility (mol/l) | 1.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.232 |
| Logd | 4.107 |
| Logp | 6.395 |
| F (20%) | 0.011 |
| F (30%) | 0.192 |
| Mdck | 6.93E-06 |
| Ppb | 0.9906 |
| Vdss | 1.867 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.992 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.054 |
| Cl | 3.637 |
| T12 | 0.028 |
| H-ht | 0.751 |
| Dili | 0.926 |
| Roa | 0.613 |
| Fdamdd | 0.303 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.768 |
| Respiratory | 0.274 |
| Bcf | 3.421 |
| Igc50 | 5.073 |
| Lc50 | 5.841 |
| Lc50dm | 5.357 |
| Nr-ar | 0.237 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.723 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.064 |
| Nr-ppar-gamma | 0.165 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.884 |
| Sr-hse | 0.546 |
| Sr-mmp | 0.657 |
| Sr-p53 | 0.855 |
| Vol | 345.275 |
| Dense | 1.034 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.598 |
| Fsp3 | 2.002 |
| Mce-18 | 0.263 |
| Natural product-likeness | 48.333 |
| Alarm nmr | -1.62 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |