| General Information | |
|---|---|
| ZINC ID | ZINC000049034910 |
| Molecular Weight (Da) | 492 |
| SMILES | CC1(C)C[C@@H](NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C24Cl3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.234 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 5.611 |
| Activity (Ki) in nM | 4786.301 |
| 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 | 0.673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.78 |
| Xlogp3 | 5.57 |
| Wlogp | 5.76 |
| Mlogp | 3.96 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.09 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 0.000161 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000725 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.67 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.13E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.878 |
| Logd | 4.4 |
| Logp | 6.495 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 9.59E-06 |
| Ppb | 1.0056 |
| Vdss | 0.609 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.617 |
| Cyp1a2-sub | 0.555 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.51 |
| T12 | 0.078 |
| H-ht | 0.948 |
| Dili | 0.955 |
| Roa | 0.055 |
| Fdamdd | 0.965 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.126 |
| Bcf | 2.101 |
| Igc50 | 5.052 |
| Lc50 | 7.009 |
| Lc50dm | 5.728 |
| Nr-ar | 0.168 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.891 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.813 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.519 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.908 |
| Vol | 457.067 |
| Dense | 1.072 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.463 |
| Synth | 3.167 |
| Fsp3 | 0.25 |
| Mce-18 | 83.2 |
| Natural product-likeness | -0.214 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |