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CAS 1007476-63-2 GDLMLQJISATCEL-UHFFFAOYSA-M molecular structure lightbox
CAS RN: 1007476-63-2

GDLMLQJISATCEL-UHFFFAOYSA-M

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1007476-63-2
  • Purity/Analytical Methods: >99.0%
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1007476-63-2 / lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate

mj33 lithium salt | MJ33LithiumSalt | MJ33 (lithium salt)

Standard CAS: 1007476-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1007476-63-2
Multi CAS
Yes
Molecular Formula
C22H43F3LiO6P
Molecular Weight
498.500000
Exact Mass
498.290939
SMILES
[Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC
InChI
InChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKey
GDLMLQJISATCEL-UHFFFAOYSA-M
Synonyms
mj33 lithium salt MJ33LithiumSalt MJ33 (lithium salt) lithium;[1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate MJ 33 Lithium Salt

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
1
Rotatable bonds
23
H-bond acceptors
6
Molar refractivity
117.49
TPSA
77.05

LogP / Solubility

WLOGP
3.57
MLOGP
3.17
XLogP3
3.57
Consensus LogP
3.44
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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