| General Information | |
|---|---|
| ZINC ID | ZINC000013472871 |
| Molecular Weight (Da) | 381 |
| SMILES | CCc1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl |
| Molecular Formula | C18Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.811 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.02 |
| Activity (Ki) in nM | 741.31 |
| 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 | 0.71308034 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.77 |
| Xlogp3 | 5.03 |
| Wlogp | 3.8 |
| Mlogp | 3.97 |
| Silicos-it log p | 3.76 |
| Consensus log p | 4.07 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00163 |
| Esol solubility (mol/l) | 0.00000428 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000572 |
| Ali solubility (mol/l) | 0.0000015 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.00038 |
| Silicos-it solubility (mol/l) | 0.00000099 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| Lipinski number of violations | 0 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.133 |
| Logd | 4.233 |
| Logp | 4.287 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.04E-05 |
| Ppb | 0.9802 |
| Vdss | 1.196 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.885 |
| Cl | 9.021 |
| T12 | 0.072 |
| H-ht | 0.605 |
| Dili | 0.933 |
| Roa | 0.582 |
| Fdamdd | 0.313 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.902 |
| Bcf | 1.66 |
| Igc50 | 4.11 |
| Lc50 | 5.211 |
| Lc50dm | 4.982 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.237 |
| Sr-are | 0.702 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.88 |
| Vol | 361.595 |
| Dense | 1.051 |
| Flex | 0.278 |
| 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 | 0.865 |
| Synth | 2.615 |
| Fsp3 | 0.444 |
| Mce-18 | 42.923 |
| Natural product-likeness | -1.597 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |