| General Information | |
|---|---|
| ZINC ID | ZINC000028340737 |
| Molecular Weight (Da) | 477 |
| SMILES | Cn1c(C(=O)NC2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.487 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.557 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.114 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.65 |
| Xlogp3 | 7.18 |
| Wlogp | 7.17 |
| Mlogp | 4.83 |
| Silicos-it log p | 6.42 |
| Consensus log p | 6.05 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000192 |
| Esol solubility (mol/l) | 4.02E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.99 |
| Ali solubility (mg/ml) | 0.00000491 |
| Ali solubility (mol/l) | 1.03E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.24 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 5.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.13 |
| Logd | 4.932 |
| Logp | 6.979 |
| F (20%) | 0.004 |
| F (30%) | 0.037 |
| Mdck | - |
| Ppb | 99.85% |
| Vdss | 2.368 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.715 |
| Cyp1a2-sub | 0.234 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.064 |
| Cl | 5.083 |
| T12 | 0.013 |
| H-ht | 0.513 |
| Dili | 0.928 |
| Roa | 0.36 |
| Fdamdd | 0.748 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.158 |
| Bcf | 3.221 |
| Igc50 | 5.28 |
| Lc50 | 6.512 |
| Lc50dm | 6.111 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.48 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.812 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.499 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.927 |
| Vol | 453.12 |
| Dense | 1.049 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.406 |
| Synth | 2.415 |
| Fsp3 | 0.333 |
| Mce-18 | 56.062 |
| Natural product-likeness | -0.947 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |