CAS RN: 118477-06-8
Cyclo(L-phenylalanyl-trans-4-hydroxy-L-proline)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS118477-06-8
- Purity/Analytical Methods: >99.0%
118477-06-8 / (3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
(3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline) | (3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo(1,2-a)pyrazine-1,4-dione
Basic Information
CAS
118477-06-8
Multi CAS
Yes
Molecular Formula
C14H16N2O3
Molecular Weight
260.290000
Exact Mass
260.116092
SMILES
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C2=O)CC3=CC=CC=C3)O
InChI
InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11+,12+/m1/s1
InChIKey
PYQJYHACQOBZLF-WOPDTQHZSA-N
Synonyms
(3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline)
(3S,7R,8aS)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo(1,2-a)pyrazine-1,4-dione
RefChem:1082411
cyclo(L-Phe-trans-4-hydroxy-L-Pro)
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.2
TPSA
69.64
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.27
XLogP3
0.4
Consensus LogP
-0.06
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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