| General Information | |
|---|---|
| ZINC ID | ZINC000073129848 |
| Molecular Weight (Da) | 452 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl |
| Molecular Formula | C21Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.973 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.47 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.55 |
| Xlogp3 | 6.63 |
| Wlogp | 5.99 |
| Mlogp | 4.77 |
| Silicos-it log p | 4.65 |
| Consensus log p | 5.32 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000574 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 0.0000136 |
| Ali solubility (mol/l) | 3.02E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 0.0000191 |
| Silicos-it solubility (mol/l) | 4.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.642 |
| Logd | 3.981 |
| Logp | 5.944 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.00E-05 |
| Ppb | 0.9854 |
| Vdss | 0.902 |
| Fu | 0.0212 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.762 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.698 |
| Cl | 2.641 |
| T12 | 0.068 |
| H-ht | 0.375 |
| Dili | 0.936 |
| Roa | 0.566 |
| Fdamdd | 0.866 |
| Skinsen | 0.198 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.563 |
| Bcf | 2.182 |
| Igc50 | 4.977 |
| Lc50 | 5.755 |
| Lc50dm | 5.26 |
| Nr-ar | 0.06 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.868 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.633 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.785 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.253 |
| Sr-hse | 0.361 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.944 |
| Vol | 414.865 |
| Dense | 1.085 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.529 |
| Synth | 2.711 |
| Fsp3 | 0.333 |
| Mce-18 | 55.857 |
| Natural product-likeness | -1.596 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |