| General Information | |
|---|---|
| ZINC ID | ZINC000084758860 |
| Molecular Weight (Da) | 535 |
| SMILES | CCNC1(C(N)=O)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
| Molecular Formula | C25Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.091 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 4.671 |
| Activity (Ki) in nM | 2238.721 |
| Polar Surface Area (PSA) | 93.25 |
| 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 | 0.925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.84 |
| Xlogp3 | 4.82 |
| Wlogp | 4.5 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.31 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000435 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.000165 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.55 |
| Silicos-it solubility (mg/ml) | 0.00000149 |
| Silicos-it solubility (mol/l) | 2.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.037 |
| Logd | 3.607 |
| Logp | 3.933 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 8.20E-06 |
| Ppb | 0.9149 |
| Vdss | 2.075 |
| Fu | 0.1006 |
| Cyp1a2-inh | 0.242 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.785 |
| Cl | 5.671 |
| T12 | 0.039 |
| H-ht | 0.533 |
| Dili | 0.93 |
| Roa | 0.693 |
| Fdamdd | 0.511 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.638 |
| Bcf | 1.863 |
| Igc50 | 3.99 |
| Lc50 | 5.46 |
| Lc50dm | 5.139 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.587 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.404 |
| Sr-p53 | 0.764 |
| Vol | 498.563 |
| Dense | 1.069 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.471 |
| Synth | 2.756 |
| Fsp3 | 0.32 |
| Mce-18 | 62.182 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |