| General Information | |
|---|---|
| ZINC ID | ZINC000071296431 |
| Molecular Weight (Da) | 443 |
| SMILES | Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21 |
| Molecular Formula | C24F3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.606 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.735 |
| Activity (Ki) in nM | 4.3652 |
| Polar Surface Area (PSA) | 78.05 |
| 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 | 0.675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.77 |
| Xlogp3 | 4.46 |
| Wlogp | 5.93 |
| Mlogp | 2.99 |
| Silicos-it log p | 5.31 |
| Consensus log p | 4.49 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00268 |
| Esol solubility (mol/l) | 0.00000605 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000674 |
| Ali solubility (mol/l) | 0.00000152 |
| Ali class | Moderately |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000929 |
| Silicos-it solubility (mol/l) | 2.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.696 |
| Logd | 3.901 |
| Logp | 4.344 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.84% |
| Vdss | 0.964 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.7 |
| Cyp1a2-sub | 0.439 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.078 |
| Cl | 9.39 |
| T12 | 0.087 |
| H-ht | 0.764 |
| Dili | 0.269 |
| Roa | 0.034 |
| Fdamdd | 0.921 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.16 |
| Bcf | 0.959 |
| Igc50 | 4.052 |
| Lc50 | 5.136 |
| Lc50dm | 5.824 |
| Nr-ar | 0.112 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.827 |
| Nr-er | 0.438 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.476 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.441 |
| Sr-p53 | 0.815 |
| Vol | 440.4 |
| Dense | 1.006 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.576 |
| Synth | 2.668 |
| Fsp3 | 0.333 |
| Mce-18 | 24 |
| Natural product-likeness | -1.462 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |