| General Information | |
|---|---|
| ZINC ID | ZINC000014975651 |
| Molecular Weight (Da) | 370 |
| SMILES | O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C19Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.983 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.618 |
| Activity (Ki) in nM | 2818.38 |
| Polar Surface Area (PSA) | 55.09 |
| 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 | 0.963 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.71 |
| Xlogp3 | 3.94 |
| Wlogp | 3.07 |
| Mlogp | 3.37 |
| Silicos-it log p | 1.75 |
| Consensus log p | 3.17 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00672 |
| Esol solubility (mol/l) | 0.0000182 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.00591 |
| Ali solubility (mol/l) | 0.000016 |
| Ali class | Moderately |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 0.00283 |
| Silicos-it solubility (mol/l) | 0.00000766 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.523 |
| Logd | 3.74 |
| Logp | 3.413 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 95.84% |
| Vdss | 0.658 |
| Fu | 4.47% |
| Cyp1a2-inh | 0.494 |
| Cyp1a2-sub | 0.667 |
| Cyp2c19-inh | 0.758 |
| Cyp2c19-sub | 0.724 |
| Cl | 4.458 |
| T12 | 0.1 |
| H-ht | 0.35 |
| Dili | 0.972 |
| Roa | 0.307 |
| Fdamdd | 0.436 |
| Skinsen | 0.201 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.635 |
| Bcf | 0.801 |
| Igc50 | 2.983 |
| Lc50 | 3.63 |
| Lc50dm | 3.902 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.839 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.859 |
| Sr-atad5 | 0.515 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.712 |
| Sr-p53 | 0.864 |
| Vol | 360.848 |
| Dense | 1.023 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.766 |
| Synth | 2.666 |
| Fsp3 | 0.263 |
| Mce-18 | 48.333 |
| Natural product-likeness | -1.776 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |