| General Information | |
|---|---|
| ZINC ID | ZINC000095595826 |
| Molecular Weight (Da) | 469 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21 |
| Molecular Formula | C26Cl1N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.636 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.32 |
| Activity (Ki) in nM | 2818.383 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.05478572 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.97 |
| Xlogp3 | 6.26 |
| Wlogp | 5.7 |
| Mlogp | 3.96 |
| Silicos-it log p | 5.24 |
| Consensus log p | 5.03 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 1.48E-04 |
| Esol solubility (mol/l) | 3.16E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 1.50E-05 |
| Ali solubility (mol/l) | 3.20E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 6.00E-06 |
| Silicos-it solubility (mol/l) | 1.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.724 |
| Logd | 4.215 |
| Logp | 6.082 |
| F (20%) | 0.005 |
| F (30%) | 0.009 |
| Mdck | 1.82E-05 |
| Ppb | 0.982 |
| Vdss | 2.096 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.303 |
| Cyp1a2-sub | 0.31 |
| Cyp2c19-inh | 0.677 |
| Cyp2c19-sub | 0.089 |
| Cl | 5.574 |
| T12 | 0.014 |
| H-ht | 0.551 |
| Dili | 0.841 |
| Roa | 0.126 |
| Fdamdd | 0.771 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.438 |
| Bcf | 1.165 |
| Igc50 | 5.065 |
| Lc50 | 4.791 |
| Lc50dm | 5.586 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.346 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.372 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.719 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.932 |
| Vol | 479.713 |
| Dense | 0.976 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.357 |
| Fsp3 | 2.621 |
| Mce-18 | 0.5 |
| Natural product-likeness | 54.256 |
| Alarm nmr | -1.167 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |