| General Information | |
|---|---|
| ZINC ID | ZINC000096908233 |
| Molecular Weight (Da) | 455 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C25Cl1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.948 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.122 |
| Activity (Ki) in nM | 6.31 |
| 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 | 1.07983672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.6 |
| Xlogp3 | 6.37 |
| Wlogp | 5.46 |
| Mlogp | 4.57 |
| Silicos-it log p | 4.67 |
| Consensus log p | 5.13 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 1.46E-04 |
| Esol solubility (mol/l) | 3.21E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.6 |
| Ali solubility (mg/ml) | 1.15E-05 |
| Ali solubility (mol/l) | 2.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 1.37E-05 |
| Silicos-it solubility (mol/l) | 3.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.762 |
| Logd | 4.65 |
| Logp | 6.085 |
| F (20%) | 0.029 |
| F (30%) | 0.114 |
| Mdck | 1.93E-05 |
| Ppb | 0.9699 |
| Vdss | 1.959 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.186 |
| Cyp2c19-inh | 0.676 |
| Cyp2c19-sub | 0.096 |
| Cl | 7.991 |
| T12 | 0.039 |
| H-ht | 0.537 |
| Dili | 0.725 |
| Roa | 0.064 |
| Fdamdd | 0.883 |
| Skinsen | 0.312 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.159 |
| Bcf | 1.121 |
| Igc50 | 5.072 |
| Lc50 | 4.804 |
| Lc50dm | 5.83 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.197 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.537 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.686 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.053 |
| Sr-hse | 0.592 |
| Sr-mmp | 0.876 |
| Sr-p53 | 0.805 |
| Vol | 462.417 |
| Dense | 0.982 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.38 |
| Fsp3 | 2.566 |
| Mce-18 | 0.48 |
| Natural product-likeness | 52.324 |
| Alarm nmr | -1.288 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |