| General Information | |
|---|---|
| ZINC ID | ZINC000014975736 |
| Molecular Weight (Da) | 480 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C |
| Molecular Formula | C23Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.71 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.824 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 51.85 |
| 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 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.49 |
| Xlogp3 | 7.09 |
| Wlogp | 6.61 |
| Mlogp | 5.19 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.81 |
| Esol log s | -7.33 |
| Esol solubility (mg/ml) | 0.0000223 |
| Esol solubility (mol/l) | 4.64E-08 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.00000483 |
| Ali solubility (mol/l) | 1.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000364 |
| Silicos-it solubility (mol/l) | 7.59E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.604 |
| Logd | 3.845 |
| Logp | 6.071 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 7.32E-06 |
| Ppb | 0.9863 |
| Vdss | 0.806 |
| Fu | 0.0218 |
| Cyp1a2-inh | 0.157 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.882 |
| Cl | 4.445 |
| T12 | 0.185 |
| H-ht | 0.323 |
| Dili | 0.934 |
| Roa | 0.842 |
| Fdamdd | 0.938 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.848 |
| Bcf | 2.828 |
| Igc50 | 5.057 |
| Lc50 | 6.11 |
| Lc50dm | 5.62 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.639 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.6 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.466 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.114 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.87 |
| Vol | 449.457 |
| Dense | 1.064 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.457 |
| Synth | 2.751 |
| Fsp3 | 0.391 |
| Mce-18 | 59.375 |
| Natural product-likeness | -1.322 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |