| General Information | |
|---|---|
| ZINC ID | ZINC000040976218 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccc(F)cc3)c2n1 |
| Molecular Formula | C23F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.94 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.564 |
| Activity (Ki) in nM | 5.495 |
| 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 | 1.004 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.84 |
| Xlogp3 | 3.65 |
| Wlogp | 4.38 |
| Mlogp | 3.21 |
| Silicos-it log p | 4.6 |
| Consensus log p | 3.94 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 0.00866 |
| Esol solubility (mol/l) | 0.000022 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.00817 |
| Ali solubility (mol/l) | 0.0000208 |
| Ali class | Moderately |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000171 |
| Silicos-it solubility (mol/l) | 4.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 2.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.288 |
| Logd | 3.322 |
| Logp | 4.249 |
| F (20%) | 0.002 |
| F (30%) | 0.526 |
| Mdck | 2.03E-05 |
| Ppb | 0.9534 |
| Vdss | 2.268 |
| Fu | 0.0383 |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.332 |
| Cyp2c19-inh | 0.7 |
| Cyp2c19-sub | 0.1 |
| Cl | 2.994 |
| T12 | 0.03 |
| H-ht | 0.705 |
| Dili | 0.62 |
| Roa | 0.295 |
| Fdamdd | 0.882 |
| Skinsen | 0.202 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.677 |
| Bcf | 1.169 |
| Igc50 | 4.114 |
| Lc50 | 4.746 |
| Lc50dm | 6.386 |
| Nr-ar | 0.08 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.428 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.246 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.622 |
| Sr-are | 0.554 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.467 |
| Sr-mmp | 0.411 |
| Sr-p53 | 0.224 |
| Vol | 405.048 |
| Dense | 0.971 |
| 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 | 1 |
| Toxicophores | 0 |
| Qed | 0.73 |
| Synth | 2.221 |
| Fsp3 | 0.348 |
| Mce-18 | 52.516 |
| Natural product-likeness | -1.452 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |