| General Information | |
|---|---|
| ZINC ID | ZINC000035050291 |
| Molecular Weight (Da) | 407 |
| SMILES | Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3F)c2n1 |
| Molecular Formula | C24F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.541 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.02 |
| Activity (Ki) in nM | 13.49 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07239282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.48 |
| Xlogp3 | 4.79 |
| Wlogp | 4.77 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.26 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00145 |
| Esol solubility (mol/l) | 0.00000356 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.000555 |
| Ali solubility (mol/l) | 0.00000136 |
| Ali class | Moderately |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 0.00000955 |
| Silicos-it solubility (mol/l) | 2.34E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| 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 | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.085 |
| Logd | 3.526 |
| Logp | 4.649 |
| F (20%) | 0.005 |
| F (30%) | 0.704 |
| Mdck | 1.92E-05 |
| Ppb | 0.9569 |
| Vdss | 2.242 |
| Fu | 0.0262 |
| Cyp1a2-inh | 0.373 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.093 |
| Cl | 3.13 |
| T12 | 0.028 |
| H-ht | 0.844 |
| Dili | 0.58 |
| Roa | 0.293 |
| Fdamdd | 0.886 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.721 |
| Bcf | 1.065 |
| Igc50 | 4.181 |
| Lc50 | 4.892 |
| Lc50dm | 6.17 |
| Nr-ar | 0.22 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.438 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.653 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.441 |
| Sr-mmp | 0.498 |
| Sr-p53 | 0.529 |
| Vol | 422.344 |
| Dense | 0.964 |
| 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 | 1 |
| Toxicophores | 0 |
| Qed | 0.654 |
| Synth | 2.286 |
| Fsp3 | 0.375 |
| Mce-18 | 53.333 |
| Natural product-likeness | -1.546 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |