CAS RN: 2922-42-1
(-)-3-DEHYDROSHIKIMIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260520 | 25mg / 100mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2922-42-1
- Purity/Analytical Methods: >99.0%
2922-42-1 / 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
Basic Information
CAS
2922-42-1
Multi CAS
Yes
Molecular Formula
C7H8O5
Molecular Weight
172.130000
Exact Mass
172.037173
InChI
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)
InChIKey
SLWWJZMPHJJOPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
37.36
TPSA
94.83
LogP / Solubility
WLOGP
-1.31
MLOGP
-1.15
XLogP3
-1.4
Consensus LogP
-1.29
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.19
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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