| General Information | |
|---|---|
| ZINC ID | ZINC000072110850 |
| Molecular Weight (Da) | 496 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2cncc(F)c2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C25Cl1F2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.678 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 3.848 |
| Activity (Ki) in nM | 0.3715 |
| Polar Surface Area (PSA) | 88.91 |
| 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 | 1.027 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.06 |
| Xlogp3 | 4.18 |
| Wlogp | 4.95 |
| Mlogp | 3.49 |
| Silicos-it log p | 4.73 |
| Consensus log p | 4.08 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.0017 |
| Esol solubility (mol/l) | 0.00000344 |
| Esol class | Moderately |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.00087 |
| Ali solubility (mol/l) | 0.00000175 |
| Ali class | Moderately |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000049 |
| Silicos-it solubility (mol/l) | 9.93E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.36 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.78 |
| Logd | 3.574 |
| Logp | 3.86 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.50% |
| Vdss | 2.095 |
| Fu | 2.98% |
| Cyp1a2-inh | 0.381 |
| Cyp1a2-sub | 0.248 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.415 |
| Cl | 2.266 |
| T12 | 0.07 |
| H-ht | 0.904 |
| Dili | 0.972 |
| Roa | 0.647 |
| Fdamdd | 0.964 |
| Skinsen | 0.216 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.517 |
| Bcf | 0.74 |
| Igc50 | 3.384 |
| Lc50 | 4.861 |
| Lc50dm | 6.377 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.773 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.297 |
| Sr-are | 0.827 |
| Sr-atad5 | 0.052 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.9 |
| Vol | 466.447 |
| Dense | 1.061 |
| Flex | 0.296 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.412 |
| Synth | 3.244 |
| Fsp3 | 0.2 |
| Mce-18 | 96 |
| Natural product-likeness | -1.627 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |