CAS RN: 13006-41-2
AMOR
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260109 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: ICTM3044
- Purity/Analytical Methods: >90.0%(HPLC)
13006-41-2 / 4,5-dihydroxy-3-methoxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
Basic Information
CAS
13006-41-2
Multi CAS
No
Molecular Formula
C13H22O12
Molecular Weight
370.310000
Exact Mass
370.111126
SMILES
COC1C(C(C(OC1C(=O)O)OCC2C(C(C(C(O2)O)O)O)O)O)O
InChI
InChI=1S/C13H22O12/c1-22-9-6(16)8(18)13(25-10(9)11(19)20)23-2-3-4(14)5(15)7(17)12(21)24-3/h3-10,12-18,21H,2H2,1H3,(H,19,20)
InChIKey
LKPZQKREAUELRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
7
Molar refractivity
73.96
TPSA
195.6
LogP / Solubility
WLOGP
-4.65
MLOGP
-4.07
XLogP3
-4.5
Consensus LogP
-4.41
Log S (ESOL)
1.12
Class (ESOL)
Highly soluble
Log S (Ali)
0.76
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.19
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)
-8.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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