Boc-D-組氨酸 (請(qǐng)以英文為準(zhǔn),中文僅做參考)
Boc-D-His-OH
CAS號(hào)：50654-94-9
Boc-D-組氨酸, CAS號(hào)50654-94-9, 是氨基酸及其衍生物類化合物, 分子量為255.27, 分子式C11H17N3O4, 標(biāo)準(zhǔn)純度98%, 50654-94-9批次質(zhì)檢（如NMR, HPLC, GC）等檢測(cè)報(bào)告。
| 產(chǎn)品名稱 : | Boc-D-His-OH |
| 中文名稱 : | Boc-D-組氨酸(請(qǐng)以英文為準(zhǔn),中文僅做參考) |
| CAS號(hào) : | 50654-94-9 |
| 分子式 : | C11H17N3O4 |
| 分子量 : | 255.27 |
| MDL NO : | MFCD00037851 |
| 沸點(diǎn) : | - |
| Pubchem ID : | - |
| InChIKey : | - |
Physicochemical Properties
| Num. heavy atoms | 18 |
| Num. arom. heavy atoms | 5 |
| Fraction Csp3 | 0.55 |
| Num. rotatable bonds | 7 |
| Num. H-bond acceptors | 5.0 |
| Num. H-bond donors | 3.0 |
| Molar Refractivity | 63.49 |
| TPSA? | 104.31 ?2 |
Lipophilicity
| Log Po/w (iLOGP)? | 1.2 |
| Log Po/w (XLOGP3)? | 0.69 |
| Log Po/w (WLOGP)? | 0.93 |
| Log Po/w (MLOGP)? | -0.41 |
| Log Po/w (SILICOS-IT)? | 0.6 |
| Consensus Log Po/w? | 0.6 |
Water Solubility
| Log S (ESOL)? | -1.6 |
| Solubility | 6.4 mg/ml ; 0.0251 mol/l |
| Class? | Very soluble |
| Log S (Ali)? | -2.46 |
| Solubility | 0.89 mg/ml ; 0.00349 mol/l |
| Class? | Soluble |
| Log S (SILICOS-IT)? | -2.02 |
| Solubility | 2.45 mg/ml ; 0.00959 mol/l |
| Class? | Soluble |
Pharmacokinetics
| GI absorption? | High |
| BBB permeant? | No |
| P-gp substrate? | No |
| CYP1A2 inhibitor? | No |
| CYP2C19 inhibitor? | No |
| CYP2C9 inhibitor? | No |
| CYP2D6 inhibitor? | No |
| CYP3A4 inhibitor? | No |
| Log Kp (skin permeation)? | -7.37 cm/s |
Druglikeness
| Lipinski? | 0.0 |
| Ghose? | None |
| Veber? | 0.0 |
| Egan? | 0.0 |
| Muegge? | 0.0 |
| Bioavailability Score? | 0.55 |
Medicinal Chemistry
| PAINS? | 0.0 alert |
| Brenk? | 0.0 alert |
| Leadlikeness? | 0.0 |
| Synthetic accessibility? | 2.99 |
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