| General Information | |
|---|---|
| ZINC ID | ZINC000140790656 |
| Molecular Weight (Da) | 407 |
| SMILES | O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCCC3)n2)c1 |
| Molecular Formula | C23Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.348 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.55 |
| Activity (Ki) in nM | 95.4993 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 1.02470803 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.66 |
| Xlogp3 | 5.01 |
| Wlogp | 5.27 |
| Mlogp | 4.16 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.43 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.00000262 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.000454 |
| Ali solubility (mol/l) | 0.00000112 |
| Ali class | Moderately |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000175 |
| Silicos-it solubility (mol/l) | 4.30E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.291 |
| Logd | 4.502 |
| Logp | 6.466 |
| F (20%) | 0.121 |
| F (30%) | 0.615 |
| Mdck | - |
| Ppb | 99.40% |
| Vdss | 0.933 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.664 |
| Cyp1a2-sub | 0.23 |
| Cyp2c19-inh | 0.761 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.918 |
| T12 | 0.099 |
| H-ht | 0.203 |
| Dili | 0.924 |
| Roa | 0.309 |
| Fdamdd | 0.329 |
| Skinsen | 0.788 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.895 |
| Bcf | 2.819 |
| Igc50 | 5.14 |
| Lc50 | 5.801 |
| Lc50dm | 6.911 |
| Nr-ar | 0.268 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.957 |
| Nr-aromatase | 0.175 |
| Nr-er | 0.746 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.384 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.823 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.804 |
| Vol | 413.762 |
| Dense | 0.982 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.555 |
| Synth | 1.984 |
| Fsp3 | 0.217 |
| Mce-18 | 47.143 |
| Natural product-likeness | -1.866 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |