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CAS 1190-00-7 2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate molecular structure lightbox
CAS RN: 1190-00-7

2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

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  • Product code: starshine_CAS1190-00-7
  • Purity/Analytical Methods: >99.0%
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1190-00-7 / 2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

Glycerophosphorylethanolamine | sn-Glycerol-3-phosphoethanolamine | Glycerylphosphorylethanolamine

Standard CAS: 1190-00-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1190-00-7
Multi CAS
Yes
Molecular Formula
C5H14NO6P
Molecular Weight
215.140000
Exact Mass
215.055874
SMILES
C(COP(=O)(O)OCC(CO)O)N
InChI
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)
InChIKey
JZNWSCPGTDBMEW-UHFFFAOYSA-N
Synonyms
Glycerophosphorylethanolamine sn-Glycerol-3-phosphoethanolamine Glycerylphosphorylethanolamine glycerophosphoethanolamine 240I539PWQ

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
43.88
TPSA
122.24

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.38
XLogP3
-5.5
Consensus LogP
-2.82
Log S (ESOL)
0.28
Class (ESOL)
Highly soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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