| General Information | |
|---|---|
| ZINC ID | ZINC000072111263 |
| Molecular Weight (Da) | 482 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C)c5c4CCCC5)cc3F)CC2)on1 |
| Molecular Formula | C25F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.399 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 3.608 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 0.762 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.1 |
| Xlogp3 | 3.57 |
| Wlogp | 3.37 |
| Mlogp | 2.51 |
| Silicos-it log p | 3.98 |
| Consensus log p | 3.31 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 0.00731 |
| Esol solubility (mol/l) | 0.0000152 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 0.00123 |
| Ali solubility (mol/l) | 0.00000255 |
| Ali class | Moderately |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000249 |
| Silicos-it solubility (mol/l) | 5.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.15 |
| Logd | 3.319 |
| Logp | 3.635 |
| F (20%) | 0.002 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 92.62% |
| Vdss | 1.072 |
| Fu | 6.04% |
| Cyp1a2-inh | 0.219 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.832 |
| Cl | 1.768 |
| T12 | 0.049 |
| H-ht | 0.947 |
| Dili | 0.972 |
| Roa | 0.723 |
| Fdamdd | 0.951 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.876 |
| Bcf | 0.626 |
| Igc50 | 2.399 |
| Lc50 | 4.417 |
| Lc50dm | 5.675 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.842 |
| Nr-aromatase | 0.084 |
| Nr-er | 0.528 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.062 |
| Sr-are | 0.773 |
| Sr-atad5 | 0.377 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.252 |
| Sr-p53 | 0.776 |
| Vol | 470.658 |
| Dense | 1.022 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.536 |
| Synth | 3.444 |
| Fsp3 | 0.44 |
| Mce-18 | 101.667 |
| Natural product-likeness | -1.818 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |