| General Information | |
|---|---|
| ZINC ID | ZINC000084713794 |
| Molecular Weight (Da) | 425 |
| SMILES | CCc1c(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C24Cl1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.835 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.875 |
| Activity (Ki) in nM | 6918.31 |
| Polar Surface Area (PSA) | 51.37 |
| 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 | 0.90557754 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.83 |
| Xlogp3 | 4.97 |
| Wlogp | 3.35 |
| Mlogp | 3.23 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.08 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 1.30E-03 |
| Esol solubility (mol/l) | 3.06E-06 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 6.93E-04 |
| Ali solubility (mol/l) | 1.63E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 3.48E-06 |
| Silicos-it solubility (mol/l) | 8.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.36 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.878 |
| Logd | 4.302 |
| Logp | 5.043 |
| F (20%) | 0.009 |
| F (30%) | 0.003 |
| Mdck | 6.86E-06 |
| Ppb | 0.9396 |
| Vdss | 3.021 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.758 |
| Cyp1a2-sub | 0.961 |
| Cyp2c19-inh | 0.691 |
| Cyp2c19-sub | 0.742 |
| Cl | 5.89 |
| T12 | 0.064 |
| H-ht | 0.833 |
| Dili | 0.629 |
| Roa | 0.714 |
| Fdamdd | 0.895 |
| Skinsen | 0.93 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.982 |
| Bcf | 1.034 |
| Igc50 | 3.987 |
| Lc50 | 4.714 |
| Lc50dm | 6.046 |
| Nr-ar | 0.176 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.308 |
| Nr-er | 0.215 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.536 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.249 |
| Sr-mmp | 0.395 |
| Sr-p53 | 0.477 |
| Vol | 436.331 |
| Dense | 0.972 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.626 |
| Fsp3 | 2.284 |
| Mce-18 | 0.375 |
| Natural product-likeness | 49.333 |
| Alarm nmr | -1.24 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |