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CAS 313263-08-0 Geranylgeranyl Pyrophosphate Triammonium Salt molecular structure lightbox
CAS RN: 313263-08-0

Geranylgeranyl Pyrophosphate Triammonium Salt

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Batchno.20250531 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS313263-08-0
  • Purity/Analytical Methods: >99.0%
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313263-08-0 / triazanium;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate

Standard CAS: 313263-08-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313263-08-0
Multi CAS
Yes
Molecular Formula
C20H45N3O7P2
Molecular Weight
501.500000
Exact Mass
501.273275
InChI
InChI=1S/C20H36O7P2.3H3N/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23;;;/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23);3*1H3/b18-11+,19-13+,20-15+;;;
InChIKey
DPBMYHRTNHKGIT-XGVVNRHLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.6
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.61
TPSA
231.28

LogP / Solubility

WLOGP
5.59
MLOGP
4.96
XLogP3
5.59
Consensus LogP
5.38
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

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
3

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