| General Information | |
|---|---|
| ZINC ID | ZINC000142307260 |
| Molecular Weight (Da) | 459 |
| SMILES | CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1 |
| Molecular Formula | C23Cl1N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.796 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 3.154 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 0.90763527 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.3 |
| Xlogp3 | 3.05 |
| Wlogp | 2.67 |
| Mlogp | 2.18 |
| Silicos-it log p | 3.34 |
| Consensus log p | 3.11 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 1.72E-02 |
| Esol solubility (mol/l) | 3.75E-05 |
| Esol class | Moderately |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 3.21E-02 |
| Ali solubility (mol/l) | 6.99E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 1.77E-04 |
| Silicos-it solubility (mol/l) | 3.85E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.796 |
| Logd | 2.979 |
| Logp | 2.681 |
| F (20%) | 0.744 |
| F (30%) | 0.035 |
| Mdck | 1.66E-05 |
| Ppb | 0.7856 |
| Vdss | 1.161 |
| Fu | 0.2709 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.064 |
| Cyp2c19-sub | 0.471 |
| Cl | 5.804 |
| T12 | 0.043 |
| H-ht | 0.474 |
| Dili | 0.821 |
| Roa | 0.646 |
| Fdamdd | 0.138 |
| Skinsen | 0.175 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.452 |
| Bcf | 1.523 |
| Igc50 | 2.784 |
| Lc50 | 4.337 |
| Lc50dm | 4.503 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.313 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.099 |
| Nr-er-lbd | 0.345 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.736 |
| Sr-atad5 | 0.702 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.106 |
| Sr-p53 | 0.793 |
| Vol | 452.455 |
| Dense | 1.013 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.512 |
| Fsp3 | 2.814 |
| Mce-18 | 0.522 |
| Natural product-likeness | 51.257 |
| Alarm nmr | -1.414 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |