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CAS 1246303-21-8 N-lauroyl-D-erythro-sphingosyl phosphoethanolaMine (C17 base) molecular structure lightbox
CAS RN: 1246303-21-8

N-lauroyl-D-erythro-sphingosyl phosphoethanolaMine (C17 base)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1246303-21-8
  • Purity/Analytical Methods: >99.0%
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1246303-21-8 / 2-aminoethyl [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyheptadec-4-enyl] hydrogen phosphate

Standard CAS: 1246303-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246303-21-8
Multi CAS
No
Molecular Formula
C31H63N2O6P
Molecular Weight
590.800000
Exact Mass
590.442375
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b24-22+/t29-,30+/m0/s1
InChIKey
ZIEWVPJUBVRCAL-DQBIDPIGSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.9
Rotatable bonds
30
H-bond acceptors
6
H-bond donors
4
Molar refractivity
166.17
TPSA
131.11

LogP / Solubility

WLOGP
7.71
MLOGP
6.83
XLogP3
6.4
Consensus LogP
6.98
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.5
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)
-0.85

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
5.5

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