| General Information | |
|---|---|
| ZINC ID | ZINC000139493190 |
| Molecular Weight (Da) | 443 |
| SMILES | Cc1ccc2c(c1)oc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c12 |
| Molecular Formula | C22Cl2N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.816 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.912 |
| Activity (Ki) in nM | 1778.28 |
| Polar Surface Area (PSA) | 63.3 |
| 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 | 0.93464654 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.08 |
| Xlogp3 | 6.03 |
| Wlogp | 5.14 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.28 |
| Consensus log p | 4.8 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.00012 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 0.0000323 |
| Ali solubility (mol/l) | 7.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000849 |
| Silicos-it solubility (mol/l) | 1.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.702 |
| Logd | 4.711 |
| Logp | 5.373 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.55% |
| Vdss | 0.461 |
| Fu | 0.99% |
| Cyp1a2-inh | 0.224 |
| Cyp1a2-sub | 0.929 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.871 |
| Cl | 8.513 |
| T12 | 0.038 |
| H-ht | 0.973 |
| Dili | 0.982 |
| Roa | 0.778 |
| Fdamdd | 0.482 |
| Skinsen | 0.142 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.919 |
| Bcf | 1.339 |
| Igc50 | 4.685 |
| Lc50 | 5.787 |
| Lc50dm | 4.978 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.776 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.489 |
| Sr-hse | 0.576 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.942 |
| Vol | 414.547 |
| Dense | 1.066 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.453 |
| Synth | 2.69 |
| Fsp3 | 0.273 |
| Mce-18 | 63.643 |
| Natural product-likeness | -1.281 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |