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CAS 852043-36-8 1,2-dioctanoyl-sn-glycero-3-phospho-(1′-Myo-inositol-3′,5′-bisphosphate) (aMMoniuM salt) molecular structure lightbox
CAS RN: 852043-36-8

1,2-dioctanoyl-sn-glycero-3-phospho-(1′-Myo-inositol-3′,5′-bisphosphate) (aMMoniuM salt)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260531 500μg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS852043-36-8
  • Purity/Analytical Methods: >99.0%
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852043-36-8 / azane;[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

Standard CAS: 852043-36-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
852043-36-8
Multi CAS
Yes
Molecular Formula
C25H52NO19P3
Molecular Weight
763.600000
Exact Mass
763.234639
InChI
InChI=1S/C25H49O19P3.H3N/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36;/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36);1H3
InChIKey
CJBYAIRXDRJQCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.92
Rotatable bonds
24
H-bond acceptors
15
H-bond donors
9
Molar refractivity
165.12
TPSA
337.57

LogP / Solubility

WLOGP
1.88
MLOGP
1.72
XLogP3
1.88
Consensus LogP
1.83
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.04

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
7

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