| General Information | |
|---|---|
| ZINC ID | ZINC000005304944 |
| Molecular Weight (Da) | 393 |
| SMILES | O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C23F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.199 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.828 |
| Activity (Ki) in nM | 9.5499 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.153 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.31 |
| Xlogp3 | 4.21 |
| Wlogp | 4.46 |
| Mlogp | 4.02 |
| Silicos-it log p | 4.31 |
| Consensus log p | 4.06 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00385 |
| Esol solubility (mol/l) | 0.00000977 |
| Esol class | Moderately |
| Ali log s | -5.26 |
| Ali solubility (mg/ml) | 0.00214 |
| Ali solubility (mol/l) | 0.00000545 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.0000219 |
| Silicos-it solubility (mol/l) | 5.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.955 |
| Logd | 3.648 |
| Logp | 4.195 |
| F (20%) | 0.094 |
| F (30%) | 0.967 |
| Mdck | - |
| Ppb | 95.78% |
| Vdss | 2.753 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.444 |
| Cyp1a2-sub | 0.105 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.09 |
| Cl | 4.459 |
| T12 | 0.043 |
| H-ht | 0.89 |
| Dili | 0.702 |
| Roa | 0.171 |
| Fdamdd | 0.747 |
| Skinsen | 0.256 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.279 |
| Bcf | 1.175 |
| Igc50 | 4.546 |
| Lc50 | 5.226 |
| Lc50dm | 6.328 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.322 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.884 |
| Sr-are | 0.553 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.624 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.522 |
| Vol | 405.048 |
| Dense | 0.971 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.681 |
| Synth | 2.166 |
| Fsp3 | 0.348 |
| Mce-18 | 51.484 |
| Natural product-likeness | -1.494 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |