| General Information | |
|---|---|
| ZINC ID | ZINC000071296839 |
| Molecular Weight (Da) | 473 |
| SMILES | COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21 |
| Molecular Formula | C24F3N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.53 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 5.308 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 96.51 |
| 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 | 0.93 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.43 |
| Xlogp3 | 4 |
| Wlogp | 5.17 |
| Mlogp | 1.64 |
| Silicos-it log p | 4.49 |
| Consensus log p | 3.75 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 0.00517 |
| Esol solubility (mol/l) | 0.0000109 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.000884 |
| Ali solubility (mol/l) | 0.00000187 |
| Ali class | Moderately |
| Silicos-it logsw | -7.12 |
| Silicos-it solubility (mg/ml) | 0.0000355 |
| Silicos-it solubility (mol/l) | 0.00000007 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 3 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.654 |
| Logd | 3.721 |
| Logp | 4.357 |
| F (20%) | 0.005 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.31% |
| Vdss | 0.525 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.594 |
| Cyp1a2-sub | 0.696 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.078 |
| Cl | 7.884 |
| T12 | 0.139 |
| H-ht | 0.978 |
| Dili | 0.13 |
| Roa | 0.289 |
| Fdamdd | 0.97 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.832 |
| Bcf | 0.718 |
| Igc50 | 3.305 |
| Lc50 | 4.851 |
| Lc50dm | 5.587 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.904 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.353 |
| Sr-atad5 | 0.051 |
| Sr-hse | 0.306 |
| Sr-mmp | 0.464 |
| Sr-p53 | 0.938 |
| Vol | 449.424 |
| Dense | 1.053 |
| Flex | 0.476 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.516 |
| Synth | 2.792 |
| Fsp3 | 0.333 |
| Mce-18 | 59.062 |
| Natural product-likeness | -1.353 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |