| General Information | |
|---|---|
| ZINC ID | ZINC000103247983 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1 |
| Molecular Formula | C24Cl1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.927 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.92 |
| Activity (Ki) in nM | 58.8844 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.33 |
| Xlogp3 | 3.76 |
| Wlogp | 4.26 |
| Mlogp | 2.48 |
| Silicos-it log p | 4.38 |
| Consensus log p | 3.64 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00562 |
| Esol solubility (mol/l) | 0.0000128 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00261 |
| Ali solubility (mol/l) | 0.00000597 |
| Ali class | Moderately |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 0.00000474 |
| Silicos-it solubility (mol/l) | 1.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.826 |
| Logd | 3.708 |
| Logp | 4.717 |
| F (20%) | 0.016 |
| F (30%) | 0.342 |
| Mdck | - |
| Ppb | 94.82% |
| Vdss | 2.313 |
| Fu | 2.42% |
| Cyp1a2-inh | 0.941 |
| Cyp1a2-sub | 0.126 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.21 |
| T12 | 0.122 |
| H-ht | 0.376 |
| Dili | 0.958 |
| Roa | 0.374 |
| Fdamdd | 0.478 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.134 |
| Bcf | 1.508 |
| Igc50 | 4.767 |
| Lc50 | 6.304 |
| Lc50dm | 5.796 |
| Nr-ar | 0.384 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.739 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.534 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.117 |
| Sr-hse | 0.854 |
| Sr-mmp | 0.722 |
| Sr-p53 | 0.842 |
| Vol | 437.642 |
| Dense | 0.999 |
| Flex | 0.28 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.596 |
| Synth | 3.05 |
| Fsp3 | 0.292 |
| Mce-18 | 71.129 |
| Natural product-likeness | -0.84 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |