| General Information | |
|---|---|
| ZINC ID | ZINC000013476371 |
| Molecular Weight (Da) | 441 |
| SMILES | Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C23Cl2N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.831 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.162 |
| Activity (Ki) in nM | 0.037 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.97184515 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.3 |
| Xlogp3 | 5.86 |
| Wlogp | 4.81 |
| Mlogp | 4.81 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.92 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000166 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000911 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000502 |
| Silicos-it solubility (mol/l) | 1.14E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.608 |
| Logd | 4.612 |
| Logp | 5.321 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.01E-05 |
| Ppb | 0.9869 |
| Vdss | 1.332 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.844 |
| Cl | 7.786 |
| T12 | 0.042 |
| H-ht | 0.812 |
| Dili | 0.959 |
| Roa | 0.584 |
| Fdamdd | 0.801 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.889 |
| Bcf | 2.148 |
| Igc50 | 4.77 |
| Lc50 | 6.446 |
| Lc50dm | 5.318 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.77 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.872 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.273 |
| Sr-hse | 0.634 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.944 |
| Vol | 423.053 |
| Dense | 1.04 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.476 |
| Synth | 2.616 |
| Fsp3 | 0.304 |
| Mce-18 | 64.8 |
| Natural product-likeness | -1.444 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |