| General Information | |
|---|---|
| ZINC ID | ZINC000028569473 |
| Molecular Weight (Da) | 473 |
| SMILES | CC(=O)c1c(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O |
| Molecular Formula | C23Cl3N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.696 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 5.968 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 77.98 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.18226707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.02 |
| Xlogp3 | 5.43 |
| Wlogp | 6.02 |
| Mlogp | 4.46 |
| Silicos-it log p | 6.19 |
| Consensus log p | 5.02 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 0.000143 |
| Esol solubility (mol/l) | 0.0000003 |
| Esol class | Poorly sol |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.000071 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.51 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 3.10E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.837 |
| Logd | 3.819 |
| Logp | 5.692 |
| F (20%) | 0.002 |
| F (30%) | 0.017 |
| Mdck | 9.88E-06 |
| Ppb | 1.0028 |
| Vdss | 0.627 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.817 |
| Cyp1a2-sub | 0.491 |
| Cyp2c19-inh | 0.713 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.06 |
| T12 | 0.022 |
| H-ht | 0.671 |
| Dili | 0.956 |
| Roa | 0.045 |
| Fdamdd | 0.881 |
| Skinsen | 0.173 |
| Ec | 0.003 |
| Ei | 0.459 |
| Respiratory | 0.364 |
| Bcf | 3.278 |
| Igc50 | 5.142 |
| Lc50 | 6.525 |
| Lc50dm | 6.226 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.152 |
| Nr-ahr | 0.939 |
| Nr-aromatase | 0.868 |
| Nr-er | 0.429 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.872 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.197 |
| Sr-hse | 0.763 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.927 |
| Vol | 436.705 |
| Dense | 1.079 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.37 |
| Synth | 2.548 |
| Fsp3 | 0.087 |
| Mce-18 | 26 |
| Natural product-likeness | -0.814 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |