| General Information | |
|---|---|
| ZINC ID | ZINC000028706505 |
| Molecular Weight (Da) | 468 |
| SMILES | Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(N)cc1)CCN(C1CCCCC1)C2=O |
| Molecular Formula | C26Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.173 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 6.846 |
| Activity (Ki) in nM | 912.011 |
| Polar Surface Area (PSA) | 51.26 |
| 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 | 1.08049297 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.22 |
| Xlogp3 | 6.26 |
| Wlogp | 6.3 |
| Mlogp | 4.89 |
| Silicos-it log p | 5.76 |
| Consensus log p | 5.49 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000613 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000352 |
| Ali solubility (mol/l) | 7.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.00000176 |
| Silicos-it solubility (mol/l) | 3.77E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.965 |
| Logd | 4.278 |
| Logp | 5.636 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.87% |
| Vdss | 0.741 |
| Fu | 2.10% |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.774 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.407 |
| Cl | 4.393 |
| T12 | 0.03 |
| H-ht | 0.829 |
| Dili | 0.928 |
| Roa | 0.974 |
| Fdamdd | 0.877 |
| Skinsen | 0.246 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.588 |
| Bcf | 2.938 |
| Igc50 | 5.186 |
| Lc50 | 5.637 |
| Lc50dm | 6.115 |
| Nr-ar | 0.468 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.513 |
| Nr-er-lbd | 0.175 |
| Nr-ppar-gamma | 0.363 |
| Sr-are | 0.811 |
| Sr-atad5 | 0.161 |
| Sr-hse | 0.075 |
| Sr-mmp | 0.83 |
| Sr-p53 | 0.831 |
| Vol | 463.944 |
| Dense | 1.007 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.437 |
| Synth | 2.639 |
| Fsp3 | 0.346 |
| Mce-18 | 68.8 |
| Natural product-likeness | -0.704 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |