| General Information | |
|---|---|
| ZINC ID | ZINC000036294825 |
| Molecular Weight (Da) | 491 |
| SMILES | C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl3N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.898 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 7.752 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 1.019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.36 |
| Xlogp3 | 7.85 |
| Wlogp | 7.34 |
| Mlogp | 6.02 |
| Silicos-it log p | 7.61 |
| Consensus log p | 6.64 |
| Esol log s | -7.65 |
| Esol solubility (mg/ml) | 0.000011 |
| Esol solubility (mol/l) | 2.23E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.5 |
| Ali solubility (mg/ml) | 0.00000154 |
| Ali solubility (mol/l) | 3.15E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.56 |
| Silicos-it solubility (mg/ml) | 1.34E-08 |
| Silicos-it solubility (mol/l) | 2.73E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.72 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.98 |
| Logd | 4.754 |
| Logp | 7.11 |
| F (20%) | 0.002 |
| F (30%) | 0.022 |
| Mdck | 4.60E-06 |
| Ppb | 1.012 |
| Vdss | 1.31 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.327 |
| Cyp1a2-sub | 0.784 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.099 |
| Cl | 3.539 |
| T12 | 0.015 |
| H-ht | 0.705 |
| Dili | 0.931 |
| Roa | 0.128 |
| Fdamdd | 0.669 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.076 |
| Bcf | 3.45 |
| Igc50 | 4.961 |
| Lc50 | 6.216 |
| Lc50dm | 6.442 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.042 |
| Nr-er | 0.497 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.394 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.729 |
| Sr-p53 | 0.231 |
| Vol | 480.429 |
| Dense | 1.018 |
| Flex | 0.474 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.359 |
| Synth | 2.962 |
| Fsp3 | 0.269 |
| Mce-18 | 42 |
| Natural product-likeness | -0.472 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |