| General Information | |
|---|---|
| ZINC ID | ZINC000049036672 |
| Molecular Weight (Da) | 505 |
| SMILES | CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2[C@H](C(=O)NCO)CC1(C)C |
| Molecular Formula | C25Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.985 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.161 |
| Activity (Ki) in nM | 3.7154 |
| Polar Surface Area (PSA) | 65.46 |
| 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 | 0.838 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.88 |
| Xlogp3 | 5.89 |
| Wlogp | 5.76 |
| Mlogp | 4.57 |
| Silicos-it log p | 6 |
| Consensus log p | 5.22 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000889 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000463 |
| Ali solubility (mol/l) | 9.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.64 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.29E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.958 |
| Logd | 4.266 |
| Logp | 6.238 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.16% |
| Vdss | 0.609 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.441 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.552 |
| Cl | 6.572 |
| T12 | 0.048 |
| H-ht | 0.558 |
| Dili | 0.779 |
| Roa | 0.427 |
| Fdamdd | 0.927 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.06 |
| Bcf | 3.667 |
| Igc50 | 5.298 |
| Lc50 | 7.311 |
| Lc50dm | 6.491 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.793 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.111 |
| Sr-hse | 0.682 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.96 |
| Vol | 476.57 |
| Dense | 1.056 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.419 |
| Synth | 3.379 |
| Fsp3 | 0.28 |
| Mce-18 | 86.062 |
| Natural product-likeness | -0.524 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |