| General Information | |
|---|---|
| ZINC ID | ZINC000103247955 |
| Molecular Weight (Da) | 402 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C21Cl1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.512 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.014 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 84.34 |
| 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 | 0.867 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.96 |
| Xlogp3 | 3.38 |
| Wlogp | 3.56 |
| Mlogp | 2.07 |
| Silicos-it log p | 3.78 |
| Consensus log p | 3.35 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0194 |
| Esol solubility (mol/l) | 0.0000483 |
| Esol class | Moderately |
| Ali log s | -4.83 |
| Ali solubility (mg/ml) | 0.00595 |
| Ali solubility (mol/l) | 0.0000148 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000333 |
| Silicos-it solubility (mol/l) | 0.00000082 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 1 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.596 |
| Logd | 4.282 |
| Logp | 5.01 |
| F (20%) | 0.007 |
| F (30%) | 0.759 |
| Mdck | 1.83E-05 |
| Ppb | 0.9656 |
| Vdss | 2.543 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.68 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.685 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.25 |
| T12 | 0.048 |
| H-ht | 0.824 |
| Dili | 0.929 |
| Roa | 0.7 |
| Fdamdd | 0.833 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.413 |
| Bcf | 1.571 |
| Igc50 | 4.51 |
| Lc50 | 5.068 |
| Lc50dm | 5.452 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.324 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.604 |
| Sr-are | 0.398 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.58 |
| Sr-mmp | 0.537 |
| Sr-p53 | 0.91 |
| Vol | 393.663 |
| Dense | 1.019 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.772 |
| Synth | 3.16 |
| Fsp3 | 0.476 |
| Mce-18 | 75.194 |
| Natural product-likeness | -0.932 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |