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CAS 174062-73-8 1-O-1′-(Z)-octadecenyl-2-hydroxy-sn-glycero-3-phosphoethanolaMine molecular structure lightbox
CAS RN: 174062-73-8

1-O-1′-(Z)-octadecenyl-2-hydroxy-sn-glycero-3-phosphoethanolaMine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS174062-73-8
  • Purity/Analytical Methods: >99.0%
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174062-73-8 / 2-aminoethyl [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] hydrogen phosphate

Standard CAS: 174062-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174062-73-8
Multi CAS
No
Molecular Formula
C23H48NO6P
Molecular Weight
465.600000
Exact Mass
465.321925
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O
InChI
InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17-/t23-/m1/s1
InChIKey
KACDZDULGKPXHT-HIVNOOBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.91
Rotatable bonds
24
H-bond acceptors
6
H-bond donors
3
Molar refractivity
126.81
TPSA
111.24

LogP / Solubility

WLOGP
5.84
MLOGP
5.17
XLogP3
4
Consensus LogP
5
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.41
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
Yes
Log Kp (skin permeation)
-1.41

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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