| General Information | |
|---|---|
| ZINC ID | ZINC000068105803 |
| Molecular Weight (Da) | 384 |
| SMILES | O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(F)cc2)c1 |
| Molecular Formula | C22F1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.824 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.848 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.879 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.36 |
| Xlogp3 | 3.56 |
| Wlogp | 4.07 |
| Mlogp | 2.99 |
| Silicos-it log p | 4.12 |
| Consensus log p | 3.62 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 0.0183 |
| Esol solubility (mol/l) | 0.0000477 |
| Esol class | Moderately |
| Ali log s | -4.75 |
| Ali solubility (mg/ml) | 0.0069 |
| Ali solubility (mol/l) | 0.000018 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000284 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.196 |
| Logd | 3.777 |
| Logp | 4.871 |
| F (20%) | 0.002 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 95.60% |
| Vdss | 1.31 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.588 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.578 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.902 |
| T12 | 0.05 |
| H-ht | 0.604 |
| Dili | 0.763 |
| Roa | 0.726 |
| Fdamdd | 0.884 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.534 |
| Bcf | 1.713 |
| Igc50 | 4.694 |
| Lc50 | 5.431 |
| Lc50dm | 6.545 |
| Nr-ar | 0.425 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.318 |
| Nr-aromatase | 0.869 |
| Nr-er | 0.217 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.712 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.625 |
| Sr-mmp | 0.58 |
| Sr-p53 | 0.646 |
| Vol | 390.819 |
| Dense | 0.983 |
| Flex | 0.318 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.796 |
| Synth | 3.036 |
| Fsp3 | 0.455 |
| Mce-18 | 74.812 |
| Natural product-likeness | -0.919 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |