| General Information | |
|---|---|
| ZINC ID | ZINC000049783915 |
| Molecular Weight (Da) | 554 |
| SMILES | CC1(C)C[C@@H](NC(=O)c2ccccc2O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C29Cl3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.399 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 37 |
| LogP | 7.68 |
| Activity (Ki) in nM | 3311.311 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 1.059 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.17 |
| Xlogp3 | 8.08 |
| Wlogp | 7.79 |
| Mlogp | 5.25 |
| Silicos-it log p | 7.54 |
| Consensus log p | 6.56 |
| Esol log s | -8.51 |
| Esol solubility (mg/ml) | 0.00000169 |
| Esol solubility (mol/l) | 3.06E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.44 |
| Ali solubility (mg/ml) | 0.0000002 |
| Ali solubility (mol/l) | 3.66E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.71 |
| Silicos-it solubility (mg/ml) | 1.08E-09 |
| Silicos-it solubility (mol/l) | 1.95E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.603 |
| Logd | 4.999 |
| Logp | 7.905 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | 7.64E-06 |
| Ppb | 1.0239 |
| Vdss | 0.641 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.517 |
| Cyp1a2-sub | 0.205 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.06 |
| Cl | 3.051 |
| T12 | 0.013 |
| H-ht | 0.957 |
| Dili | 0.96 |
| Roa | 0.21 |
| Fdamdd | 0.968 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.077 |
| Bcf | 3.297 |
| Igc50 | 5.455 |
| Lc50 | 7.365 |
| Lc50dm | 6.535 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.109 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.797 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.932 |
| Sr-atad5 | 0.32 |
| Sr-hse | 0.806 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.934 |
| Vol | 527.081 |
| Dense | 1.047 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.268 |
| Synth | 3.128 |
| Fsp3 | 0.172 |
| Mce-18 | 98.471 |
| Natural product-likeness | -0.392 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |