| General Information | |
|---|---|
| ZINC ID | ZINC000028138039 |
| Molecular Weight (Da) | 512 |
| SMILES | CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1 |
| Molecular Formula | C27Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.831 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.804 |
| Activity (Ki) in nM | 1.4125 |
| 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 | 0.968 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.11 |
| Ilogp | 4.77 |
| Xlogp3 | 7.47 |
| Wlogp | 7.55 |
| Mlogp | 5.44 |
| Silicos-it log p | 7.95 |
| Consensus log p | 6.64 |
| Esol log s | -7.71 |
| Esol solubility (mg/ml) | 0.00000989 |
| Esol solubility (mol/l) | 1.93E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000214 |
| Ali solubility (mol/l) | 4.18E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.17 |
| Silicos-it solubility (mg/ml) | 3.47E-10 |
| Silicos-it solubility (mol/l) | 6.78E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| 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 | 3 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.273 |
| Logd | 4.306 |
| Logp | 7.009 |
| F (20%) | 0.07 |
| F (30%) | 0.287 |
| Mdck | - |
| Ppb | 102.15% |
| Vdss | 1.321 |
| Fu | 1.10% |
| Cyp1a2-inh | 0.802 |
| Cyp1a2-sub | 0.262 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.057 |
| Cl | 5.608 |
| T12 | 0.022 |
| H-ht | 0.41 |
| Dili | 0.944 |
| Roa | 0.282 |
| Fdamdd | 0.463 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.028 |
| Bcf | 3.931 |
| Igc50 | 5.442 |
| Lc50 | 7.581 |
| Lc50dm | 6.474 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.607 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.148 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.499 |
| Sr-hse | 0.659 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.901 |
| Vol | 492.255 |
| Dense | 1.036 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.276 |
| Synth | 2.267 |
| Fsp3 | 0.111 |
| Mce-18 | 23 |
| Natural product-likeness | -1.028 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |