| General Information | |
|---|---|
| ZINC ID | ZINC000028343703 |
| Molecular Weight (Da) | 464 |
| SMILES | CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)NC |
| Molecular Formula | C23Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.343 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 7.2 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.17 |
| Xlogp3 | 6.86 |
| Wlogp | 6.91 |
| Mlogp | 4.59 |
| Silicos-it log p | 7.29 |
| Consensus log p | 5.96 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.0000516 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.75 |
| Ali solubility (mg/ml) | 0.00000833 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.5 |
| Silicos-it solubility (mg/ml) | 1.47E-08 |
| Silicos-it solubility (mol/l) | 3.18E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.26 |
| 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 | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.034 |
| Logd | 4.15 |
| Logp | 6.793 |
| F (20%) | 0.004 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 101.04% |
| Vdss | 1.492 |
| Fu | 1.30% |
| Cyp1a2-inh | 0.841 |
| Cyp1a2-sub | 0.274 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.064 |
| Cl | 6.359 |
| T12 | 0.018 |
| H-ht | 0.459 |
| Dili | 0.927 |
| Roa | 0.385 |
| Fdamdd | 0.393 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.053 |
| Bcf | 3.865 |
| Igc50 | 5.304 |
| Lc50 | 7.293 |
| Lc50dm | 6.307 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.823 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.581 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.76 |
| Sr-hse | 0.627 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.933 |
| Vol | 439.537 |
| Dense | 1.051 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.387 |
| Synth | 2.298 |
| Fsp3 | 0.217 |
| Mce-18 | 19 |
| Natural product-likeness | -0.983 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |