CAS RN: 1246355-68-9
D-Myo-inositol-1,3,4,5-tetraphosphate (aMMoniuM salt)
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.20260521 | 100μg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1246355-68-9
- Purity/Analytical Methods: >99.0%
1246355-68-9 / azane;[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
Basic Information
CAS
1246355-68-9
Multi CAS
No
Molecular Formula
C6H19NO18P4
Molecular Weight
517.110000
Exact Mass
516.955261
SMILES
[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O.N
InChI
InChI=1S/C6H16O18P4.H3N/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1H3/t1-,2-,3?,4-,5+,6?;/m0./s1
InChIKey
LDRGGXGJARVUBP-HQMYMHGMSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
11
Molar refractivity
84.7
TPSA
342.5
LogP / Solubility
WLOGP
-3.2
MLOGP
-2.78
XLogP3
-3.2
Consensus LogP
-3.06
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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