| General Information | |
|---|---|
| ZINC ID | ZINC000049035178 |
| Molecular Weight (Da) | 462 |
| SMILES | CC1(C)C[C@@H](C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C23Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.143 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.302 |
| Activity (Ki) in nM | 97.7237 |
| Polar Surface Area (PSA) | 65.21 |
| 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 | 0.96311616 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.63 |
| Xlogp3 | 5.92 |
| Wlogp | 6.51 |
| Mlogp | 4.59 |
| Silicos-it log p | 6.51 |
| Consensus log p | 5.43 |
| Esol log s | -6.68 |
| Esol solubility (mg/ml) | 0.0000968 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000399 |
| Ali solubility (mol/l) | 8.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 3.44E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.156 |
| Logd | 4.347 |
| Logp | 6.373 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 101.35% |
| Vdss | 0.931 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.425 |
| Cyp1a2-sub | 0.853 |
| Cyp2c19-inh | 0.751 |
| Cyp2c19-sub | 0.076 |
| Cl | 4.75 |
| T12 | 0.014 |
| H-ht | 0.904 |
| Dili | 0.919 |
| Roa | 0.704 |
| Fdamdd | 0.856 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.029 |
| Bcf | 4.215 |
| Igc50 | 5.189 |
| Lc50 | 7.024 |
| Lc50dm | 6.378 |
| Nr-ar | 0.084 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.441 |
| Nr-er-lbd | 0.64 |
| Nr-ppar-gamma | 0.915 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.129 |
| Sr-hse | 0.484 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.87 |
| Vol | 430.981 |
| Dense | 1.067 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.484 |
| Synth | 3.194 |
| Fsp3 | 0.217 |
| Mce-18 | 83.571 |
| Natural product-likeness | -0.27 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |