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CAS 799812-72-9 D-erythro-sphingosyl phosphoinositol molecular structure lightbox
CAS RN: 799812-72-9

D-erythro-sphingosyl phosphoinositol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS799812-72-9
  • Purity/Analytical Methods: >99.0%
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799812-72-9 / [(E,2S,3R)-2-azaniumyl-3-hydroxyoctadec-4-enyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Standard CAS: 799812-72-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
799812-72-9
Multi CAS
Yes
Molecular Formula
C24H48NO10P
Molecular Weight
541.600000
Exact Mass
541.301584
InChI
InChI=1S/C24H48NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)17(25)16-34-36(32,33)35-24-22(30)20(28)19(27)21(29)23(24)31/h14-15,17-24,26-31H,2-13,16,25H2,1H3,(H,32,33)/b15-14+/t17-,18+,19?,20+,21?,22?,23?,24?/m0/s1
InChIKey
NFRGTPKVKNBLRN-XBVCMHECSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.92
Rotatable bonds
19
H-bond acceptors
10
H-bond donors
7
Molar refractivity
131.37
TPSA
207.61

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.04
XLogP3
1.4
Consensus LogP
0.42
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-6.09

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
7.5

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