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CAS 802590-64-3 Myo-Inositol, cyclic 1,2:3,4:5,6-tris(P,P’-dihydrogen diphosphate) molecular structure lightbox
CAS RN: 802590-64-3

Myo-Inositol, cyclic 1,2:3,4:5,6-tris(P,P’-dihydrogen diphosphate)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS802590-64-3
  • Purity/Analytical Methods: >99.0%
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802590-64-3 / 4,6,11,13,18,20-hexahydroxy-3,5,7,10,12,14,17,19,21-nonaoxa-4lambda5,6lambda5,11lambda5,13lambda5,18lambda5,20lambda5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide

Standard CAS: 802590-64-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
802590-64-3
Multi CAS
Yes
Molecular Formula
C6H12O21P6
Molecular Weight
605.990000
Exact Mass
605.829679
InChI
InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKey
HEDKSUBRULAYNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
1
H-bond acceptors
15
H-bond donors
6
Molar refractivity
91.44
TPSA
306.87

LogP / Solubility

MLOGP
0.05
XLogP3
-7.3
Consensus LogP
-2.42
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly 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)
-6.41

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
6

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