| General Information | |
|---|---|
| ZINC ID | ZINC000066259744 |
| Molecular Weight (Da) | 415 |
| SMILES | Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C |
| Molecular Formula | C23F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.612 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.17 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.84338784 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.6 |
| Xlogp3 | 5.68 |
| Wlogp | 5.87 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.11 |
| Consensus log p | 5.15 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 0.000497 |
| Esol solubility (mol/l) | 0.0000012 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000121 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 0.0000138 |
| Silicos-it solubility (mol/l) | 3.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.575 |
| Logd | 3.86 |
| Logp | 5.138 |
| F (20%) | 0.004 |
| F (30%) | 0.016 |
| Mdck | 1.98E-05 |
| Ppb | 0.9552 |
| Vdss | 1.069 |
| Fu | 0.0412 |
| Cyp1a2-inh | 0.123 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.913 |
| Cl | 5.941 |
| T12 | 0.201 |
| H-ht | 0.551 |
| Dili | 0.73 |
| Roa | 0.268 |
| Fdamdd | 0.873 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.446 |
| Bcf | 2.041 |
| Igc50 | 4.329 |
| Lc50 | 5.245 |
| Lc50dm | 6.794 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.569 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.102 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.329 |
| Sr-p53 | 0.534 |
| Vol | 424.515 |
| Dense | 0.976 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.636 |
| Synth | 2.724 |
| Fsp3 | 0.391 |
| Mce-18 | 23 |
| Natural product-likeness | -1.751 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |