| General Information | |
|---|---|
| ZINC ID | ZINC000084617546 |
| Molecular Weight (Da) | 378 |
| SMILES | O=C(NC1CCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O |
| Molecular Formula | C23F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.182 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.063 |
| Activity (Ki) in nM | 16.5959 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.216 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.33 |
| Xlogp3 | 4.41 |
| Wlogp | 4.67 |
| Mlogp | 4.18 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.25 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00332 |
| Esol solubility (mol/l) | 0.00000876 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 0.00238 |
| Ali solubility (mol/l) | 0.0000063 |
| Ali class | Moderately |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000165 |
| Silicos-it solubility (mol/l) | 4.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| Lipinski number of violations | 1 |
| 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 | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.57 |
| Logd | 3.931 |
| Logp | 4.504 |
| F (20%) | 0.239 |
| F (30%) | 0.971 |
| Mdck | - |
| Ppb | 97.78% |
| Vdss | 2.048 |
| Fu | 0.92% |
| Cyp1a2-inh | 0.527 |
| Cyp1a2-sub | 0.111 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.953 |
| T12 | 0.031 |
| H-ht | 0.792 |
| Dili | 0.471 |
| Roa | 0.117 |
| Fdamdd | 0.911 |
| Skinsen | 0.252 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.124 |
| Bcf | 1.247 |
| Igc50 | 4.66 |
| Lc50 | 5.32 |
| Lc50dm | 6.518 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.499 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.3 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.771 |
| Sr-are | 0.483 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.469 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.295 |
| Vol | 394.052 |
| Dense | 0.96 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.738 |
| Synth | 2.012 |
| Fsp3 | 0.304 |
| Mce-18 | 50.4 |
| Natural product-likeness | -1.393 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |